MMsINC Database Search


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MMsINC code: MMs00946569

Type: Neutral
Formula: C₁₇H₁₄ClNO₅

SMILES:

Clc1cc2c(OC(=O)C(CC(=O)NCc3occc3)=C2C)cc1O

InChI:

InChI=1/C17H14ClNO5/c1-9-11-5-13(18)14(20)7-15(11)24-17(22)12(9)6-16(21)19-8-10-3-2-4-23-10/h2-5,7,20H,6,8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0532 kcal/mol

Physical Properties
Molecular Weight: 347.754 g/mol	logS: -5.05729	SlogP: 3.304	Reactive groups: 0

Topological Properties
Globularity: 0.0363974	Sterimol/B1: 2.54646	Sterimol/B2: 2.68985	Sterimol/B3: 3.92734
Sterimol/B4: 6.48335	Sterimol/L: 18.3701

Surface and Volume Properties
Accessible surface: 577.998	Positive charged surface: 285.107	Negative charged surface: 292.89	Volume: 300
Hydrophobic surface: 419.927	Hydrophilic surface: 158.071

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.