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MMsINC code: MMs02126239

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(C)c1cc2c(n(C(=O)c3ccccc3)c(C)c2CC(O)=O)cc1

InChI:

InChI=1/C19H17NO4/c1-12-15(11-18(21)22)16-10-14(24-2)8-9-17(16)20(12)19(23)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0011 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.11864	SlogP: 3.27389	Reactive groups: 0

Topological Properties
Globularity: 0.120113	Sterimol/B1: 3.69617	Sterimol/B2: 3.97419	Sterimol/B3: 4.52185
Sterimol/B4: 8.42236	Sterimol/L: 14.4077

Surface and Volume Properties
Accessible surface: 564.592	Positive charged surface: 334.506	Negative charged surface: 227.326	Volume: 307.25
Hydrophobic surface: 436.566	Hydrophilic surface: 128.026

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02126240
LOPAC-ZINC04475078