MMsINC Database Search


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MMsINC code: MMs02346311

Type: Neutral
Formula: C₁₉H₂₈O

SMILES:

OC1CCC2C3C(CCC12C)C1(C(=CCCC1)C=C3)C

InChI:

InChI=1/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h5-7,14-17,20H,3-4,8-12H2,1-2H3/t14-,15+,16+,17+,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5544 kcal/mol

Physical Properties
Molecular Weight: 272.432 g/mol	logS: -4.75022	SlogP: 4.4762	Reactive groups: 0

Topological Properties
Globularity: 0.235844	Sterimol/B1: 2.45966	Sterimol/B2: 3.91196	Sterimol/B3: 4.28541
Sterimol/B4: 6.1199	Sterimol/L: 12.331

Surface and Volume Properties
Accessible surface: 467.696	Positive charged surface: 361.893	Negative charged surface: 105.803	Volume: 291.875
Hydrophobic surface: 389.685	Hydrophilic surface: 78.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.