MMsINC Database Search


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MMsINC code: MMs01257006

Type: Ionized
Formula: C₂₀H₁₇N₂O₅-

SMILES:

O=C1N(C(=O)CC1Nc1cc(ccc1C)C(=O)[O-])c1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H18N2O5/c1-11-3-4-14(20(26)27)9-16(11)21-17-10-18(24)22(19(17)25)15-7-5-13(6-8-15)12(2)23/h3-9,17,21H,10H2,1-2H3,(H,26,27)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7227 kcal/mol

Physical Properties
Molecular Weight: 365.365 g/mol	logS: -4.19244	SlogP: 1.30512	Reactive groups: 0

Topological Properties
Globularity: 0.135338	Sterimol/B1: 2.42515	Sterimol/B2: 4.11924	Sterimol/B3: 6.50937
Sterimol/B4: 7.32605	Sterimol/L: 16.2968

Surface and Volume Properties
Accessible surface: 603.425	Positive charged surface: 307.62	Negative charged surface: 295.805	Volume: 336.25
Hydrophobic surface: 411.788	Hydrophilic surface: 191.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01257005
ENAMINE-ZINC02623511