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MMsINC code: MMs03321498

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(Cc1ccccc1)C(=O)NCC(CC(O)=O)c1ccccc1

InChI:

InChI=1/C18H19NO4/c20-17(21)11-16(15-9-5-2-6-10-15)12-19-18(22)23-13-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2713 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.18952	SlogP: 3.4377	Reactive groups: 0

Topological Properties
Globularity: 0.0641414	Sterimol/B1: 3.34282	Sterimol/B2: 4.12005	Sterimol/B3: 4.37207
Sterimol/B4: 5.11053	Sterimol/L: 18.3014

Surface and Volume Properties
Accessible surface: 595.247	Positive charged surface: 354.288	Negative charged surface: 240.96	Volume: 302.875
Hydrophobic surface: 445.698	Hydrophilic surface: 149.549

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

MMs03321499
PUBCHEM-ZINC05603317