MMsINC Database Search


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MMsINC code: MMs02694582

Type: Neutral
Formula: C₁₄H₁₀ClNO₄

SMILES:

Clc1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2)cc1C

InChI:

InChI=1/C14H10ClNO4/c1-9-7-12(5-6-13(9)15)20-14(17)10-3-2-4-11(8-10)16(18)19/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7088 kcal/mol

Physical Properties
Molecular Weight: 291.69 g/mol	logS: -5.18393	SlogP: 3.77582	Reactive groups: 0

Topological Properties
Globularity: 0.0700822	Sterimol/B1: 2.45822	Sterimol/B2: 2.4888	Sterimol/B3: 4.38825
Sterimol/B4: 5.71717	Sterimol/L: 16.2524

Surface and Volume Properties
Accessible surface: 495.153	Positive charged surface: 203.025	Negative charged surface: 292.127	Volume: 248.75
Hydrophobic surface: 384.121	Hydrophilic surface: 111.032

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.