MMsINC Database Search


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MMsINC code: MMs02850270

Type: Ionized
Formula: C₁₈H₁₃ClNO₃-

SMILES:

Clc1ccc(cc1)C(=O)c1c2n(C=CC=C2)c(CC(=O)[O-])c1C

InChI:

InChI=1/C18H14ClNO3/c1-11-15(10-16(21)22)20-9-3-2-4-14(20)17(11)18(23)12-5-7-13(19)8-6-12/h2-9H,10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6569 kcal/mol

Physical Properties
Molecular Weight: 326.759 g/mol	logS: -4.18763	SlogP: 2.47079	Reactive groups: 0

Topological Properties
Globularity: 0.128517	Sterimol/B1: 2.20139	Sterimol/B2: 3.56465	Sterimol/B3: 5.31148
Sterimol/B4: 7.12925	Sterimol/L: 14.5586

Surface and Volume Properties
Accessible surface: 527.183	Positive charged surface: 218.384	Negative charged surface: 308.799	Volume: 295.5
Hydrophobic surface: 417.47	Hydrophilic surface: 109.713

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:

MMs02850269
PUBCHEM-ZINC02012913