MMsINC Database Search


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MMsINC code: MMs03540553

Type: Neutral
Formula: C₂₀H₂₂O

SMILES:

OC1CC2CCCc3c2c2c1c1CCCCc1cc2cc3

InChI:

InChI=1/C20H22O/c21-17-11-14-6-3-5-12-8-9-15-10-13-4-1-2-7-16(13)20(17)19(15)18(12)14/h8-10,14,17,21H,1-7,11H2/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2468 kcal/mol

Physical Properties
Molecular Weight: 278.395 g/mol	logS: -6.69798	SlogP: 4.67101	Reactive groups: 0

Topological Properties
Globularity: 0.0472371	Sterimol/B1: 2.51579	Sterimol/B2: 2.90016	Sterimol/B3: 3.12083
Sterimol/B4: 7.90783	Sterimol/L: 14.2418

Surface and Volume Properties
Accessible surface: 487.423	Positive charged surface: 358.58	Negative charged surface: 118.585	Volume: 283.5
Hydrophobic surface: 456.665	Hydrophilic surface: 30.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.