MMsINC Database Search


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MMsINC code: MMs02369486

Type: Neutral
Formula: C₁₃H₂₄O

SMILES:

OC(CC=1CCCCC=1)CC(CC)C

InChI:

InChI=1/C13H24O/c1-3-11(2)9-13(14)10-12-7-5-4-6-8-12/h7,11,13-14H,3-6,8-10H2,1-2H3/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5507 kcal/mol

Physical Properties
Molecular Weight: 196.334 g/mol	logS: -3.42999	SlogP: 3.674	Reactive groups: 0

Topological Properties
Globularity: 0.0761901	Sterimol/B1: 2.71345	Sterimol/B2: 3.6745	Sterimol/B3: 3.84337
Sterimol/B4: 4.11844	Sterimol/L: 14.8443

Surface and Volume Properties
Accessible surface: 456.681	Positive charged surface: 343.854	Negative charged surface: 112.827	Volume: 232
Hydrophobic surface: 373.422	Hydrophilic surface: 83.259

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

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.