MMsINC Database Search


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MMsINC code: MMs03380336

Type: Neutral
Formula: C₁₅H₂₆O

SMILES:

OC1(C2C(C=C(CC2)C)C(CC1)C(C)C)C

InChI:

InChI=1/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7622 kcal/mol

Physical Properties
Molecular Weight: 222.372 g/mol	logS: -3.54348	SlogP: 3.7759	Reactive groups: 0

Topological Properties
Globularity: 0.195437	Sterimol/B1: 2.12336	Sterimol/B2: 3.21408	Sterimol/B3: 3.7318
Sterimol/B4: 9.02661	Sterimol/L: 10.9725

Surface and Volume Properties
Accessible surface: 447.451	Positive charged surface: 328.479	Negative charged surface: 118.972	Volume: 251.25
Hydrophobic surface: 350.323	Hydrophilic surface: 97.128

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.