MMsINC Database Search


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MMsINC code: MMs02425726

Type: Ionized
Formula: C₁₈H₁₃ClNO₂-

SMILES:

Clc1ccc(cc1)-c1nc2c(cc(cc2C)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H14ClNO2/c1-10-7-11(2)17-14(8-10)15(18(21)22)9-16(20-17)12-3-5-13(19)6-4-12/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)=69.7878 kcal/mol

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

Topological Properties
Globularity: 0.0245526	Sterimol/B1: 2.57288	Sterimol/B2: 3.03491	Sterimol/B3: 5.16646
Sterimol/B4: 6.09575	Sterimol/L: 16.379

Surface and Volume Properties
Accessible surface: 530.076	Positive charged surface: 232.282	Negative charged surface: 287.657	Volume: 288.25
Hydrophobic surface: 435.071	Hydrophilic surface: 95.005

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

search links for this molecule:

Parent related molecule:

MMs02425725
NCID-ZINC04994645