MMsINC Database Search


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MMsINC code: MMs03071202

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)-c1nc2c(c(c1)C(O)=O)c(ccc2C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.162 kcal/mol

Physical Properties
Molecular Weight: 311.768 g/mol	logS: -5.70668	SlogP: 4.87024	Reactive groups: 0

Topological Properties
Globularity: 0.0160746	Sterimol/B1: 2.75617	Sterimol/B2: 2.79052	Sterimol/B3: 4.37038
Sterimol/B4: 7.15243	Sterimol/L: 15.4954

Surface and Volume Properties
Accessible surface: 517.689	Positive charged surface: 241.449	Negative charged surface: 265.666	Volume: 285.625
Hydrophobic surface: 422.576	Hydrophilic surface: 95.113

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

MMs03071203
PUBCHEM-ZINC03756521