MMsINC Database Search


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MMsINC code: MMs03459503

Type: Neutral
Formula: C₂₀H₁₈O₂

SMILES:

OC1C=Cc2c(ccc3c2cc2c(cccc2)c3CC)C1O

InChI:

InChI=1/C20H18O2/c1-2-13-14-6-4-3-5-12(14)11-18-15(13)7-8-17-16(18)9-10-19(21)20(17)22/h3-11,19-22H,2H2,1H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.34 kcal/mol

Physical Properties
Molecular Weight: 290.362 g/mol	logS: -6.32648	SlogP: 4.07197	Reactive groups: 0

Topological Properties
Globularity: 0.0439752	Sterimol/B1: 2.18851	Sterimol/B2: 2.43199	Sterimol/B3: 4.37515
Sterimol/B4: 7.96535	Sterimol/L: 14.7974

Surface and Volume Properties
Accessible surface: 509.342	Positive charged surface: 294.049	Negative charged surface: 196.271	Volume: 291.125
Hydrophobic surface: 385.9	Hydrophilic surface: 123.442

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.