MMsINC Database Search


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MMsINC code: MMs00171937

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O1CCCC1C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C14H17NO4/c1-2-18-14(17)10-5-7-11(8-6-10)15-13(16)12-4-3-9-19-12/h5-8,12H,2-4,9H2,1H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9641 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.99093	SlogP: 1.9808	Reactive groups: 0

Topological Properties
Globularity: 0.0319066	Sterimol/B1: 2.32051	Sterimol/B2: 3.17112	Sterimol/B3: 3.49023
Sterimol/B4: 5.25836	Sterimol/L: 17.6723

Surface and Volume Properties
Accessible surface: 518.274	Positive charged surface: 359.756	Negative charged surface: 158.518	Volume: 250.25
Hydrophobic surface: 401.256	Hydrophilic surface: 117.018

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