MMsINC Database Search


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MMsINC code: MMs00531188

Type: Neutral
Formula: C₁₄H₁₄ClNO₃

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)CO

InChI:

InChI=1/C14H14ClNO3/c1-18-13-6-10(8-17)2-4-12(13)19-9-11-3-5-14(15)16-7-11/h2-7,17H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5395 kcal/mol

Physical Properties
Molecular Weight: 279.723 g/mol	logS: -2.81197	SlogP: 3.3477	Reactive groups: 0

Topological Properties
Globularity: 0.0572649	Sterimol/B1: 2.45651	Sterimol/B2: 3.51132	Sterimol/B3: 3.71732
Sterimol/B4: 7.42986	Sterimol/L: 16.881

Surface and Volume Properties
Accessible surface: 521.562	Positive charged surface: 323.358	Negative charged surface: 198.204	Volume: 258.125
Hydrophobic surface: 417.102	Hydrophilic surface: 104.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.