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MMsINC code: MMs03451148

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

Oc1ccc(O)cc1CNc1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H13NO4/c16-12-5-6-13(17)10(7-12)8-15-11-3-1-9(2-4-11)14(18)19/h1-7,15-17H,8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3978 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.19474	SlogP: 2.6745	Reactive groups: 0

Topological Properties
Globularity: 0.0820017	Sterimol/B1: 2.52333	Sterimol/B2: 3.89765	Sterimol/B3: 4.34936
Sterimol/B4: 4.8649	Sterimol/L: 15.99

Surface and Volume Properties
Accessible surface: 482.545	Positive charged surface: 285.404	Negative charged surface: 197.141	Volume: 237.25
Hydrophobic surface: 277.867	Hydrophilic surface: 204.678

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs03451149
PUBCHEM-ZINC05933221