MMsINC Database Search


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MMsINC code: MMs03334124

Type: Ionized
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1cc2[N+](=CC(C(=O)[O-])C(=O)c2cc1)Cc1ccccc1

InChI:

InChI=1/C17H12ClNO3/c18-12-6-7-13-15(8-12)19(9-11-4-2-1-3-5-11)10-14(16(13)20)17(21)22/h1-8,10,14H,9H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9254 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -4.38005	SlogP: 2.0838	Reactive groups: 0

Topological Properties
Globularity: 0.186855	Sterimol/B1: 2.86536	Sterimol/B2: 4.52453	Sterimol/B3: 4.77635
Sterimol/B4: 6.65014	Sterimol/L: 12.8021

Surface and Volume Properties
Accessible surface: 508.703	Positive charged surface: 230.007	Negative charged surface: 278.696	Volume: 281.875
Hydrophobic surface: 381.669	Hydrophilic surface: 127.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 1
Chiral centers: 1

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:

MMs03334123
PUBCHEM-ZINC05647254