MMsINC Database Search


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MMsINC code: MMs03523380

Type: Neutral
Formula: C₂₀H₁₈O₂

SMILES:

OC1C=Cc2c(cc(c3c2c(cc2c3cccc2)C)C)C1O

InChI:

InChI=1/C20H18O2/c1-11-9-13-5-3-4-6-14(13)18-12(2)10-16-15(19(11)18)7-8-17(21)20(16)22/h3-10,17,20-22H,1-2H3/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.031 kcal/mol

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

Topological Properties
Globularity: 0.0712191	Sterimol/B1: 2.41168	Sterimol/B2: 2.59981	Sterimol/B3: 3.86113
Sterimol/B4: 8.02597	Sterimol/L: 14.1994

Surface and Volume Properties
Accessible surface: 501.379	Positive charged surface: 303.301	Negative charged surface: 181.628	Volume: 287.75
Hydrophobic surface: 401.428	Hydrophilic surface: 99.951

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.