MMsINC Database Search


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MMsINC code: MMs03072217

Type: Ionized
Formula: C₁₈H₁₃ClNO₂-

SMILES:

Clc1c2c(nc(cc2C(=O)[O-])-c2ccc(cc2)C)c(cc1)C

InChI:

InChI=1/C18H14ClNO2/c1-10-3-6-12(7-4-10)15-9-13(18(21)22)16-14(19)8-5-11(2)17(16)20-15/h3-9H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8532 kcal/mol

Physical Properties
Molecular Weight: 310.76 g/mol	logS: -5.96713	SlogP: 3.53554	Reactive groups: 0

Topological Properties
Globularity: 0.0263232	Sterimol/B1: 2.62431	Sterimol/B2: 3.33954	Sterimol/B3: 4.90347
Sterimol/B4: 6.2535	Sterimol/L: 15.2879

Surface and Volume Properties
Accessible surface: 528.248	Positive charged surface: 239.121	Negative charged surface: 279.222	Volume: 288
Hydrophobic surface: 438.22	Hydrophilic surface: 90.028

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03072216
PUBCHEM-ZINC03757637