MMsINC Database Search


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MMsINC code: MMs03068088

Type: Ionized
Formula: C₁₈H₁₅ClNO₃-

SMILES:

Clc1cc(ccc1)-c1[nH]c2c(cc(OC)cc2C)c1CC(=O)[O-]

InChI:

InChI=1/C18H16ClNO3/c1-10-6-13(23-2)8-14-15(9-16(21)22)18(20-17(10)14)11-4-3-5-12(19)7-11/h3-8,20H,9H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1323 kcal/mol

Physical Properties
Molecular Weight: 328.775 g/mol	logS: -5.30642	SlogP: 3.09769	Reactive groups: 0

Topological Properties
Globularity: 0.0517058	Sterimol/B1: 2.02723	Sterimol/B2: 3.25485	Sterimol/B3: 3.63287
Sterimol/B4: 8.88187	Sterimol/L: 16.0327

Surface and Volume Properties
Accessible surface: 556.615	Positive charged surface: 291.278	Negative charged surface: 261.011	Volume: 301.875
Hydrophobic surface: 458.618	Hydrophilic surface: 97.997

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:

MMs03068087
PUBCHEM-ZINC03745902