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MMsINC code: MMs00487771

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

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

InChI:

InChI=1/C18H19NO4/c1-23-15-9-7-14(8-10-15)16(12-18(21)22)19-17(20)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4418 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.28852	SlogP: 2.66537	Reactive groups: 0

Topological Properties
Globularity: 0.074648	Sterimol/B1: 2.35209	Sterimol/B2: 2.95455	Sterimol/B3: 4.34545
Sterimol/B4: 8.33942	Sterimol/L: 17.829

Surface and Volume Properties
Accessible surface: 577.759	Positive charged surface: 374.609	Negative charged surface: 203.15	Volume: 303.625
Hydrophobic surface: 454.629	Hydrophilic surface: 123.13

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

MMs00487772
CHEMBLOCK-ZINC00037017