MMsINC Database Search


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MMsINC code: MMs03520429

Type: Neutral
Formula: C₁₉H₂₄O₂

SMILES:

OC1CCC2=C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C

InChI:

InChI=1/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,16-17,21H,5-10H2,1-2H3/t16-,17-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6804 kcal/mol

Physical Properties
Molecular Weight: 284.399 g/mol	logS: -3.35864	SlogP: 3.7194	Reactive groups: 1

Topological Properties
Globularity: 0.114147	Sterimol/B1: 2.00396	Sterimol/B2: 3.58143	Sterimol/B3: 4.8663
Sterimol/B4: 5.34026	Sterimol/L: 14.55

Surface and Volume Properties
Accessible surface: 479.291	Positive charged surface: 320.769	Negative charged surface: 158.522	Volume: 288
Hydrophobic surface: 361.007	Hydrophilic surface: 118.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.