MMsINC Database Search


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MMsINC code: MMs03091778

Type: Neutral
Formula: C₂₀H₃₂O

SMILES:

OCC1(C2CCC=3C(CCC(C=3)=C(C)C)C2(CCC1)C)C

InChI:

InChI=1/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4277 kcal/mol

Physical Properties
Molecular Weight: 288.475 g/mol	logS: -5.81275	SlogP: 5.258	Reactive groups: 0

Topological Properties
Globularity: 0.116455	Sterimol/B1: 3.46642	Sterimol/B2: 3.85137	Sterimol/B3: 3.93226
Sterimol/B4: 5.28308	Sterimol/L: 15.3844

Surface and Volume Properties
Accessible surface: 521.773	Positive charged surface: 386.937	Negative charged surface: 134.836	Volume: 317.75
Hydrophobic surface: 445.683	Hydrophilic surface: 76.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.