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MMsINC code: MMs00918537

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)CC(CC(=O)Nc1ccccc1)C(O)=O

InChI:

InChI=1/C18H19NO4/c1-23-16-9-7-13(8-10-16)11-14(18(21)22)12-17(20)19-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,19,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2987 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.10096	SlogP: 2.96727	Reactive groups: 0

Topological Properties
Globularity: 0.110604	Sterimol/B1: 2.38538	Sterimol/B2: 3.38636	Sterimol/B3: 4.54374
Sterimol/B4: 8.33629	Sterimol/L: 16.2164

Surface and Volume Properties
Accessible surface: 583.447	Positive charged surface: 366.439	Negative charged surface: 217.008	Volume: 303.625
Hydrophobic surface: 457.197	Hydrophilic surface: 126.25

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00918538
CHEMDIV-ZINC03902913