MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00118911

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

Clc1cc(ccc1)C=1OC(=O)/C(/N=1)=C/c1cc(ccc1C)C

InChI:

InChI=1/C18H14ClNO2/c1-11-6-7-12(2)14(8-11)10-16-18(21)22-17(20-16)13-4-3-5-15(19)9-13/h3-10H,1-2H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0669 kcal/mol

Physical Properties
Molecular Weight: 311.768 g/mol	logS: -6.73914	SlogP: 4.30134	Reactive groups: 0

Topological Properties
Globularity: 0.0123958	Sterimol/B1: 2.26955	Sterimol/B2: 2.52731	Sterimol/B3: 3.11236
Sterimol/B4: 9.21328	Sterimol/L: 14.8993

Surface and Volume Properties
Accessible surface: 533.68	Positive charged surface: 251.203	Negative charged surface: 282.477	Volume: 291
Hydrophobic surface: 455.476	Hydrophilic surface: 78.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.