MMsINC Database Search


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

MMsINC code: MMs03547121

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

OC1C=Cc2c(cc3c(cccc3)c2CO)C1O

InChI:

InChI=1/C15H14O3/c16-8-13-10-4-2-1-3-9(10)7-12-11(13)5-6-14(17)15(12)18/h1-7,14-18H,8H2/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2613 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.23048	SlogP: 2.1151	Reactive groups: 0

Topological Properties
Globularity: 0.0652612	Sterimol/B1: 2.96887	Sterimol/B2: 3.24642	Sterimol/B3: 3.35946
Sterimol/B4: 7.12346	Sterimol/L: 12.3313

Surface and Volume Properties
Accessible surface: 442.992	Positive charged surface: 276.818	Negative charged surface: 155.385	Volume: 231.625
Hydrophobic surface: 289.213	Hydrophilic surface: 153.779

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.