MMsINC Database Search


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MMsINC code: MMs02746044

Type: Neutral
Formula: C₁₅H₂₆O

SMILES:

OC1(C2C(C=C(CC2)C)C(CCC1)(C)C)C

InChI:

InChI=1/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6278 kcal/mol

Physical Properties
Molecular Weight: 222.372 g/mol	logS: -3.54348	SlogP: 3.92	Reactive groups: 0

Topological Properties
Globularity: 0.282707	Sterimol/B1: 3.54179	Sterimol/B2: 3.83475	Sterimol/B3: 4.10153
Sterimol/B4: 5.43686	Sterimol/L: 11.0188

Surface and Volume Properties
Accessible surface: 428.901	Positive charged surface: 313.99	Negative charged surface: 114.911	Volume: 250.25
Hydrophobic surface: 338.978	Hydrophilic surface: 89.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.