MMsINC Database Search


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MMsINC code: MMs01627455

Type: Neutral
Formula: C₁₅H₁₂ClNO₄

SMILES:

Clc1ccc(cc1OC(=O)c1cc(C)c([N+](=O)[O-])cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6648 kcal/mol

Physical Properties
Molecular Weight: 305.717 g/mol	logS: -5.65785	SlogP: 4.08424	Reactive groups: 0

Topological Properties
Globularity: 0.0859043	Sterimol/B1: 2.41185	Sterimol/B2: 3.90481	Sterimol/B3: 4.203
Sterimol/B4: 6.73493	Sterimol/L: 15.7712

Surface and Volume Properties
Accessible surface: 515.923	Positive charged surface: 226.596	Negative charged surface: 289.328	Volume: 267.5
Hydrophobic surface: 416.576	Hydrophilic surface: 99.347

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.