MMsINC Database Search


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MMsINC code: MMs00261942

Type: Neutral
Formula: C₁₅H₁₄ClNO₄

SMILES:

Clc1ccc(N2C(=O)C3C(CCCC3)C2=O)cc1C(O)=O

InChI:

InChI=1/C15H14ClNO4/c16-12-6-5-8(7-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4H2,(H,20,21)/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0182 kcal/mol

Physical Properties
Molecular Weight: 307.733 g/mol	logS: -3.8166	SlogP: 2.7178	Reactive groups: 0

Topological Properties
Globularity: 0.070555	Sterimol/B1: 2.66239	Sterimol/B2: 3.42466	Sterimol/B3: 3.56447
Sterimol/B4: 6.65413	Sterimol/L: 14.071

Surface and Volume Properties
Accessible surface: 483.113	Positive charged surface: 273.032	Negative charged surface: 210.081	Volume: 260.875
Hydrophobic surface: 342.925	Hydrophilic surface: 140.188

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00261943
ASINEX-ZINC02060504