MMsINC Database Search


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MMsINC code: MMs02864003

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(=O)c1cc(ccc1)C)CC(CCC)C

InChI:

InChI=1/C14H20O2/c1-4-6-12(3)10-16-14(15)13-8-5-7-11(2)9-13/h5,7-9,12H,4,6,10H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8195 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -4.00172	SlogP: 3.58802	Reactive groups: 0

Topological Properties
Globularity: 0.0287634	Sterimol/B1: 2.45613	Sterimol/B2: 3.30848	Sterimol/B3: 3.86405
Sterimol/B4: 4.85743	Sterimol/L: 16.9175

Surface and Volume Properties
Accessible surface: 496.837	Positive charged surface: 328.669	Negative charged surface: 168.168	Volume: 241.875
Hydrophobic surface: 417.068	Hydrophilic surface: 79.769

Pharmacophoric Properties
Hydrogen bond donors: 0	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.