MMsINC Database Search


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MMsINC code: MMs03540804

Type: Neutral
Formula: C₂₀H₁₆O

SMILES:

OC1CCc2c(C1)c1c3c4c(cc1)cccc4ccc3c2

InChI:

InChI=1/C20H16O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-5,7,9-10,16,21H,6,8,11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9275 kcal/mol

Physical Properties
Molecular Weight: 272.347 g/mol	logS: -6.68815	SlogP: 4.43354	Reactive groups: 0

Topological Properties
Globularity: 0.0196774	Sterimol/B1: 2.92013	Sterimol/B2: 2.98649	Sterimol/B3: 4.10695
Sterimol/B4: 6.02937	Sterimol/L: 14.5071

Surface and Volume Properties
Accessible surface: 481.78	Positive charged surface: 269.118	Negative charged surface: 179.449	Volume: 272
Hydrophobic surface: 431.298	Hydrophilic surface: 50.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.