MMsINC Database Search


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MMsINC code: MMs03537179

Type: Neutral
Formula: C₁₁H₁₂ClNO₃

SMILES:

Clc1cc([N+](=O)[O-])cc(C2CCCC2)c1O

InChI:

InChI=1/C11H12ClNO3/c12-10-6-8(13(15)16)5-9(11(10)14)7-3-1-2-4-7/h5-7,14H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2384 kcal/mol

Physical Properties
Molecular Weight: 241.674 g/mol	logS: -4.66676	SlogP: 3.6114	Reactive groups: 0

Topological Properties
Globularity: 0.128506	Sterimol/B1: 3.50508	Sterimol/B2: 3.57749	Sterimol/B3: 4.31448
Sterimol/B4: 5.61049	Sterimol/L: 11.275

Surface and Volume Properties
Accessible surface: 427.016	Positive charged surface: 210.121	Negative charged surface: 216.895	Volume: 209.5
Hydrophobic surface: 306.105	Hydrophilic surface: 120.911

Pharmacophoric Properties
Hydrogen bond donors: 1	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.