MMsINC Database Search


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MMsINC code: MMs00612282

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O(C(=O)c1ccccc1)C1CCC(=O)CC1

InChI:

InChI=1/C13H14O3/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-5,12H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1506 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -2.41418	SlogP: 2.3551	Reactive groups: 0

Topological Properties
Globularity: 0.0665937	Sterimol/B1: 3.09206	Sterimol/B2: 3.35068	Sterimol/B3: 3.50201
Sterimol/B4: 3.93682	Sterimol/L: 14.5665

Surface and Volume Properties
Accessible surface: 443.376	Positive charged surface: 262.22	Negative charged surface: 181.156	Volume: 213.5
Hydrophobic surface: 369.243	Hydrophilic surface: 74.133

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

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.