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MMsINC code: MMs02114370

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H19NO4/c1-13-7-9-15(10-8-13)16(11-17(20)21)19-18(22)23-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1957 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.72741	SlogP: 3.79912	Reactive groups: 0

Topological Properties
Globularity: 0.0642573	Sterimol/B1: 2.36465	Sterimol/B2: 3.3523	Sterimol/B3: 3.66652
Sterimol/B4: 8.62746	Sterimol/L: 17.0356

Surface and Volume Properties
Accessible surface: 595.784	Positive charged surface: 353.583	Negative charged surface: 242.201	Volume: 303.5
Hydrophobic surface: 456.049	Hydrophilic surface: 139.735

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

MMs02114371
KEYORGANICS-ZINC03884496