MMsINC Database Search


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

MMsINC code: MMs02322378

Type: Neutral
Formula: C₁₅H₁₂O

SMILES:

O=C1c2cc(ccc2-c2c1cc(cc2)C)C

InChI:

InChI=1/C15H12O/c1-9-3-5-11-12-6-4-10(2)8-14(12)15(16)13(11)7-9/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8088 kcal/mol

Physical Properties
Molecular Weight: 208.26 g/mol	logS: -5.18641	SlogP: 3.51484	Reactive groups: 0

Topological Properties
Globularity: 0.00957272	Sterimol/B1: 2.51229	Sterimol/B2: 2.51416	Sterimol/B3: 4.31734
Sterimol/B4: 4.3995	Sterimol/L: 13.9195

Surface and Volume Properties
Accessible surface: 430.815	Positive charged surface: 232.493	Negative charged surface: 187.967	Volume: 213.75
Hydrophobic surface: 384.306	Hydrophilic surface: 46.509

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.