MMsINC Database Search


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MMsINC code: MMs02864104

Type: Neutral
Formula: C₉H₁₄O₂

SMILES:

o1cccc1C(O)CCCC

InChI:

InChI=1/C9H14O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-8,10H,2-3,5H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.428 kcal/mol

Physical Properties
Molecular Weight: 154.209 g/mol	logS: -2.46689	SlogP: 2.5987	Reactive groups: 0

Topological Properties
Globularity: 0.0870755	Sterimol/B1: 2.86468	Sterimol/B2: 3.17128	Sterimol/B3: 3.29222
Sterimol/B4: 3.78532	Sterimol/L: 12.8156

Surface and Volume Properties
Accessible surface: 376.823	Positive charged surface: 240.883	Negative charged surface: 135.94	Volume: 168.125
Hydrophobic surface: 306.194	Hydrophilic surface: 70.629

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

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.