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MMsINC code: MMs00625227

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC(=O)Nc1ccc(cc1)CC(O)=O)c1ccc(cc1C)C

InChI:

InChI=1/C18H19NO4/c1-12-3-8-16(13(2)9-12)23-11-17(20)19-15-6-4-14(5-7-15)10-18(21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6972 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.09695	SlogP: 2.94801	Reactive groups: 0

Topological Properties
Globularity: 0.0176065	Sterimol/B1: 3.11508	Sterimol/B2: 3.12637	Sterimol/B3: 3.35173
Sterimol/B4: 5.43448	Sterimol/L: 20.132

Surface and Volume Properties
Accessible surface: 602.944	Positive charged surface: 374.799	Negative charged surface: 228.145	Volume: 304
Hydrophobic surface: 459.272	Hydrophilic surface: 143.672

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00625228
CHEMBRIDGE-ZINC00467128