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MMsINC code: MMs00734574

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

o1cccc1C(NC(=O)C(c1ccccc1)c1ccccc1)CC(O)=O

InChI:

InChI=1/C21H19NO4/c23-19(24)14-17(18-12-7-13-26-18)22-21(25)20(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13,17,20H,14H2,(H,22,25)(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1425 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -4.63217	SlogP: 3.8392	Reactive groups: 0

Topological Properties
Globularity: 0.389895	Sterimol/B1: 3.06015	Sterimol/B2: 3.9217	Sterimol/B3: 7.22901
Sterimol/B4: 7.38953	Sterimol/L: 12.9481

Surface and Volume Properties
Accessible surface: 598.867	Positive charged surface: 335.426	Negative charged surface: 263.441	Volume: 335.5
Hydrophobic surface: 484.72	Hydrophilic surface: 114.147

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00734575
CHEMBRIDGE-ZINC02882801