MMsINC Database Search


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MMsINC code: MMs00704096

Type: Ionized
Formula: C₂₀H₂₀NO₆-

SMILES:

O(C(=O)C)c1cc(C(=O)[O-])c(NC(=O)COc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C20H21NO6/c1-12(2)14-4-6-15(7-5-14)26-11-19(23)21-18-9-8-16(27-13(3)22)10-17(18)20(24)25/h4-10,12H,11H2,1-3H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7174 kcal/mol

Physical Properties
Molecular Weight: 370.381 g/mol	logS: -5.51942	SlogP: 2.1163	Reactive groups: 0

Topological Properties
Globularity: 0.0176861	Sterimol/B1: 2.3469	Sterimol/B2: 4.88346	Sterimol/B3: 4.94196
Sterimol/B4: 5.0939	Sterimol/L: 21.7359

Surface and Volume Properties
Accessible surface: 666.002	Positive charged surface: 380.833	Negative charged surface: 285.169	Volume: 349
Hydrophobic surface: 462.003	Hydrophilic surface: 203.999

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

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

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Parent related molecule:

MMs00704095
CHEMBRIDGE-ZINC02196478