MMsINC Database Search


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MMsINC code: MMs00339579

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O1c2c(N(CC(OCC)=O)C(=O)C1C)cc(cc2)C

InChI:

InChI=1/C14H17NO4/c1-4-18-13(16)8-15-11-7-9(2)5-6-12(11)19-10(3)14(15)17/h5-7,10H,4,8H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7605 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -3.21671	SlogP: 1.67202	Reactive groups: 1

Topological Properties
Globularity: 0.0992848	Sterimol/B1: 3.30757	Sterimol/B2: 3.37876	Sterimol/B3: 5.2831
Sterimol/B4: 5.64077	Sterimol/L: 13.3578

Surface and Volume Properties
Accessible surface: 501.508	Positive charged surface: 327.62	Negative charged surface: 173.888	Volume: 250
Hydrophobic surface: 373.433	Hydrophilic surface: 128.075

Pharmacophoric Properties
Hydrogen bond donors: 0	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.