MMsINC Database Search


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MMsINC code: MMs03372682

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

OC1CC=C2C1(CCC1=C(C)C(=O)CCC12C)C

InChI:

InChI=1/C16H22O2/c1-10-11-6-8-16(3)13(4-5-14(16)18)15(11,2)9-7-12(10)17/h4,14,18H,5-9H2,1-3H3/t14-,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.283 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -2.11979	SlogP: 3.1632	Reactive groups: 1

Topological Properties
Globularity: 0.232411	Sterimol/B1: 2.2859	Sterimol/B2: 3.45223	Sterimol/B3: 4.11539
Sterimol/B4: 6.06422	Sterimol/L: 11.2925

Surface and Volume Properties
Accessible surface: 440.46	Positive charged surface: 305.705	Negative charged surface: 134.754	Volume: 251.125
Hydrophobic surface: 328.619	Hydrophilic surface: 111.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.