MMsINC Database Search


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MMsINC code: MMs01473219

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

Oc1cc(ccc1C(OCC(=O)N1CCCC1)=O)C

InChI:

InChI=1/C14H17NO4/c1-10-4-5-11(12(16)8-10)14(18)19-9-13(17)15-6-2-3-7-15/h4-5,8,16H,2-3,6-7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9982 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.49754	SlogP: 1.47982	Reactive groups: 0

Topological Properties
Globularity: 0.0158703	Sterimol/B1: 2.70515	Sterimol/B2: 2.98764	Sterimol/B3: 2.9927
Sterimol/B4: 5.3765	Sterimol/L: 16.8675

Surface and Volume Properties
Accessible surface: 514.325	Positive charged surface: 355.502	Negative charged surface: 158.823	Volume: 252.75
Hydrophobic surface: 401.535	Hydrophilic surface: 112.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.