MMsINC Database Search


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MMsINC code: MMs03378592

Type: Neutral
Formula: C₂₀H₁₈O₂

SMILES:

OC1C=Cc2c(ccc3c2c(c2c(cccc2)c3C)C)C1O

InChI:

InChI=1/C20H18O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,18,20-22H,1-2H3/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.613 kcal/mol

Physical Properties
Molecular Weight: 290.362 g/mol	logS: -6.28518	SlogP: 4.12644	Reactive groups: 0

Topological Properties
Globularity: 0.0459523	Sterimol/B1: 2.15849	Sterimol/B2: 3.16259	Sterimol/B3: 3.44553
Sterimol/B4: 7.62787	Sterimol/L: 14.2828

Surface and Volume Properties
Accessible surface: 502.98	Positive charged surface: 294.545	Negative charged surface: 188.126	Volume: 285.875
Hydrophobic surface: 401.18	Hydrophilic surface: 101.8

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.