MMsINC Database Search


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MMsINC code: MMs03520430

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)=81.8896 kcal/mol

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

Topological Properties
Globularity: 0.13736	Sterimol/B1: 2.05898	Sterimol/B2: 3.64324	Sterimol/B3: 5.27496
Sterimol/B4: 5.36736	Sterimol/L: 13.8346

Surface and Volume Properties
Accessible surface: 477.84	Positive charged surface: 319.047	Negative charged surface: 158.794	Volume: 289.125
Hydrophobic surface: 361.138	Hydrophilic surface: 116.702

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.