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MMsINC code: MMs01195357

Type: Ionized
Formula: C₁₉H₁₆NO₄-

SMILES:

O1c2cc(ccc2OC1)C(CC(=O)[O-])c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H17NO4/c1-20-10-15(13-4-2-3-5-16(13)20)14(9-19(21)22)12-6-7-17-18(8-12)24-11-23-17/h2-8,10,14H,9,11H2,1H3,(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7343 kcal/mol

Physical Properties
Molecular Weight: 322.34 g/mol	logS: -3.33959	SlogP: 2.5381	Reactive groups: 0

Topological Properties
Globularity: 0.307194	Sterimol/B1: 2.20889	Sterimol/B2: 5.36994	Sterimol/B3: 5.8429
Sterimol/B4: 7.45436	Sterimol/L: 13.3401

Surface and Volume Properties
Accessible surface: 543.274	Positive charged surface: 325.765	Negative charged surface: 214.728	Volume: 301.875
Hydrophobic surface: 395.636	Hydrophilic surface: 147.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01195356
COMGENEX-ZINC06724758