MMsINC Database Search


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MMsINC code: MMs03081431

Type: Neutral
Formula: C₁₀H₁₆O₂

SMILES:

OC1CCCC1C(CC=C)C=O

InChI:

InChI=1/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2/t8-,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2889 kcal/mol

Physical Properties
Molecular Weight: 168.236 g/mol	logS: -1.01256	SlogP: 1.5386	Reactive groups: 1

Topological Properties
Globularity: 0.11952	Sterimol/B1: 2.50952	Sterimol/B2: 3.08566	Sterimol/B3: 3.57585
Sterimol/B4: 5.25299	Sterimol/L: 11.4393

Surface and Volume Properties
Accessible surface: 384.808	Positive charged surface: 261.497	Negative charged surface: 123.311	Volume: 181.25
Hydrophobic surface: 251.033	Hydrophilic surface: 133.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.