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MMsINC code: MMs00122716

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(NC(=O)CC(Cc2ccccc2)C(O)=O)cc1

InChI:

InChI=1/C18H19NO4/c1-23-16-9-7-15(8-10-16)19-17(20)12-14(18(21)22)11-13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,19,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2045 kcal/mol

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

Topological Properties
Globularity: 0.0572565	Sterimol/B1: 3.23669	Sterimol/B2: 3.64611	Sterimol/B3: 4.2395
Sterimol/B4: 4.6765	Sterimol/L: 18.7595

Surface and Volume Properties
Accessible surface: 569.119	Positive charged surface: 370.912	Negative charged surface: 198.207	Volume: 302.75
Hydrophobic surface: 463.351	Hydrophilic surface: 105.768

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

MMs00122717
ASINEX-ZINC00351295