MMsINC Database Search


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MMsINC code: MMs02853439

Type: Neutral
Formula: C₁₈H₁₄O₂

SMILES:

OC1C=Cc2c(ccc3c2c2c(cc3)cccc2)C1O

InChI:

InChI=1/C18H14O2/c19-16-10-9-14-15(18(16)20)8-7-12-6-5-11-3-1-2-4-13(11)17(12)14/h1-10,16,18-20H/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.761 kcal/mol

Physical Properties
Molecular Weight: 262.308 g/mol	logS: -5.33734	SlogP: 3.5096	Reactive groups: 0

Topological Properties
Globularity: 0.0326573	Sterimol/B1: 3.00426	Sterimol/B2: 3.10184	Sterimol/B3: 3.15566
Sterimol/B4: 7.3015	Sterimol/L: 12.9693

Surface and Volume Properties
Accessible surface: 462.817	Positive charged surface: 259.15	Negative charged surface: 183.901	Volume: 255.25
Hydrophobic surface: 363.298	Hydrophilic surface: 99.519

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

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Ions/Tautomers related molecules: no related molecules available.