MMsINC Database Search


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MMsINC code: MMs01256371

Type: Neutral
Formula: C₁₅H₁₂ClNO₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1Oc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C15H12ClNO4/c1-2-14(18)10-3-6-12(7-4-10)21-15-8-5-11(17(19)20)9-13(15)16/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3054 kcal/mol

Physical Properties
Molecular Weight: 305.717 g/mol	logS: -5.20615	SlogP: 4.6332	Reactive groups: 0

Topological Properties
Globularity: 0.054196	Sterimol/B1: 2.75752	Sterimol/B2: 3.88928	Sterimol/B3: 4.07332
Sterimol/B4: 5.9752	Sterimol/L: 16.9206

Surface and Volume Properties
Accessible surface: 524.476	Positive charged surface: 232.287	Negative charged surface: 292.189	Volume: 263.125
Hydrophobic surface: 389.316	Hydrophilic surface: 135.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.