MMsINC Database Search


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MMsINC code: MMs02988103

Type: Ionized
Formula: C₁₁H₉ClNO₃-

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NCC(=O)[O-]

InChI:

InChI=1/C11H10ClNO3/c12-9-4-1-8(2-5-9)3-6-10(14)13-7-11(15)16/h1-6H,7H2,(H,13,14)(H,15,16)/p-1/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3913 kcal/mol

Physical Properties
Molecular Weight: 238.65 g/mol	logS: -3.02741	SlogP: 0.2193	Reactive groups: 0

Topological Properties
Globularity: 0.0180113	Sterimol/B1: 2.27346	Sterimol/B2: 2.52855	Sterimol/B3: 2.82214
Sterimol/B4: 5.18799	Sterimol/L: 16.4939

Surface and Volume Properties
Accessible surface: 449.826	Positive charged surface: 195.194	Negative charged surface: 254.633	Volume: 210.5
Hydrophobic surface: 303.864	Hydrophilic surface: 145.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02988102
PUBCHEM-ZINC03060741