MMsINC Database Search


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MMsINC code: MMs01228407

Type: Neutral
Formula: C₁₄H₁₀ClNO₄

SMILES:

Clc1ccc(cc1OC(=O)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C14H10ClNO4/c1-9-5-6-12(15)13(7-9)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)=83.7092 kcal/mol

Physical Properties
Molecular Weight: 291.69 g/mol	logS: -5.49738	SlogP: 3.77582	Reactive groups: 0

Topological Properties
Globularity: 0.0977263	Sterimol/B1: 2.12126	Sterimol/B2: 3.39913	Sterimol/B3: 4.76543
Sterimol/B4: 5.822	Sterimol/L: 15.3189

Surface and Volume Properties
Accessible surface: 495.321	Positive charged surface: 203.975	Negative charged surface: 291.346	Volume: 250.75
Hydrophobic surface: 388.303	Hydrophilic surface: 107.018

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.