MMsINC Database Search


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MMsINC code: MMs00163906

Type: Neutral
Formula: C₂₁H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)-c1c2c(nc(C)c1C(OCC)=O)CC(CC2=O)(C)C

InChI:

InChI=1/C21H22ClNO3/c1-5-26-20(25)17-12(2)23-15-10-21(3,4)11-16(24)19(15)18(17)13-6-8-14(22)9-7-13/h6-9H,5,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.516 kcal/mol

Physical Properties
Molecular Weight: 371.864 g/mol	logS: -6.06557	SlogP: 5.04219	Reactive groups: 0

Topological Properties
Globularity: 0.129009	Sterimol/B1: 2.09244	Sterimol/B2: 4.58671	Sterimol/B3: 5.58791
Sterimol/B4: 8.66374	Sterimol/L: 15.26

Surface and Volume Properties
Accessible surface: 608.379	Positive charged surface: 368.23	Negative charged surface: 239.319	Volume: 349.875
Hydrophobic surface: 503.231	Hydrophilic surface: 105.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.