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PUBCHEM-ZINC03591925
MMsINC code: MMs03018096
Type:
Neutral
Formula:
C
2
7
H
3
5
ClN
4
O
3
SMILES:
Clc1cc2cc(n(c2cc1)CC(O)CNc1ccccc1C(=O)NC(C)(C)C)C(=O)NC(C)(C
)C
InChI:
InChI=1/C27H35ClN4O3/c1-26(2,3)30-24(34)20-9-7-8-10-21(20)29-15-19(33)16-32-22-12-11-18(28)13-17(22)14-23(32)25(35)31-27(4,5)6/h7-14,19,29,33H,15-16H2,1-6H3,(H,30,34)(H,31,35)/t19-/m0/s1
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Potential Energy
Epot(MMFF94)=111.459 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 499.055 g/mol
logS: -6.09978
SlogP: 5.0907
Reactive groups: 0
Topological Properties
Globularity: 0.215988
Sterimol/B1: 2.89422
Sterimol/B2: 4.4522
Sterimol/B3: 9.13097
Sterimol/B4: 10.1146
Sterimol/L: 17.3058
Surface and Volume Properties
Accessible surface: 820.524
Positive charged surface: 488.547
Negative charged surface: 326.662
Volume: 488.125
Hydrophobic surface: 661.36
Hydrophilic surface: 159.164
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.