MMsINC Database Search


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MMsINC code: MMs02177154

Type: Neutral
Formula: C₁₉H₃₂O

SMILES:

OC1CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C

InChI:

InChI=1/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.477 kcal/mol

Physical Properties
Molecular Weight: 276.464 g/mol	logS: -6.62398	SlogP: 4.7801	Reactive groups: 0

Topological Properties
Globularity: 0.166392	Sterimol/B1: 1.997	Sterimol/B2: 3.95169	Sterimol/B3: 4.83134
Sterimol/B4: 5.4196	Sterimol/L: 13.1189

Surface and Volume Properties
Accessible surface: 474.894	Positive charged surface: 376.262	Negative charged surface: 98.632	Volume: 299.125
Hydrophobic surface: 405.608	Hydrophilic surface: 69.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.