MMsINC Database Search


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MMsINC code: MMs03000097

Type: Neutral
Formula: C₁₉H₂₂O

SMILES:

O(C(C)c1c2CCc3ccc(CCc(c1)cc2)cc3)C

InChI:

InChI=1/C19H22O/c1-14(20-2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=257.244 kcal/mol

Physical Properties
Molecular Weight: 266.384 g/mol	logS: -5.16539	SlogP: 4.37318	Reactive groups: 0

Topological Properties
Globularity: 0.310731	Sterimol/B1: 2.12446	Sterimol/B2: 3.79181	Sterimol/B3: 5.44092
Sterimol/B4: 5.46879	Sterimol/L: 11.2827

Surface and Volume Properties
Accessible surface: 448.768	Positive charged surface: 316.038	Negative charged surface: 132.73	Volume: 276.125
Hydrophobic surface: 425.792	Hydrophilic surface: 22.976

Pharmacophoric Properties
Hydrogen bond donors: 0	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.