MMsINC Database Search


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MMsINC code: MMs00519126

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O=C1c2c(C(=CC=C1)C(OCC)=O)c([nH]c2C)C

InChI:

InChI=1/C14H15NO3/c1-4-18-14(17)10-6-5-7-11(16)13-9(3)15-8(2)12(10)13/h5-7,15H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6042 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.6388	SlogP: 2.33054	Reactive groups: 1

Topological Properties
Globularity: 0.0639986	Sterimol/B1: 2.22007	Sterimol/B2: 4.5886	Sterimol/B3: 4.70924
Sterimol/B4: 5.69158	Sterimol/L: 13.5989

Surface and Volume Properties
Accessible surface: 464.877	Positive charged surface: 280.282	Negative charged surface: 184.594	Volume: 238.625
Hydrophobic surface: 345.836	Hydrophilic surface: 119.041

Pharmacophoric Properties
Hydrogen bond donors: 1	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.