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MMsINC code: MMs00830783

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8595 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.90696	SlogP: 2.18589	Reactive groups: 0

Topological Properties
Globularity: 0.0680446	Sterimol/B1: 3.03073	Sterimol/B2: 4.2363	Sterimol/B3: 5.12686
Sterimol/B4: 6.65504	Sterimol/L: 15.8769

Surface and Volume Properties
Accessible surface: 594.732	Positive charged surface: 336.304	Negative charged surface: 258.427	Volume: 305.875
Hydrophobic surface: 463.628	Hydrophilic surface: 131.104

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

MMs00830784
CHEMDIV-ZINC00073848