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MMsINC code: MMs02846155

Type: Ionized
Formula: C₂₀H₁₆NO₆-

SMILES:

O1c2c(OC1)cc1n(C(=O)c3ccc(OC)cc3)c(C)c(c1c2)CC(=O)[O-]

InChI:

InChI=1/C20H17NO6/c1-11-14(8-19(22)23)15-7-17-18(27-10-26-17)9-16(15)21(11)20(24)12-3-5-13(25-2)6-4-12/h3-7,9H,8,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2493 kcal/mol

Physical Properties
Molecular Weight: 366.349 g/mol	logS: -4.33419	SlogP: 1.66789	Reactive groups: 0

Topological Properties
Globularity: 0.0817237	Sterimol/B1: 2.03805	Sterimol/B2: 3.27922	Sterimol/B3: 3.8933
Sterimol/B4: 9.90124	Sterimol/L: 16.2585

Surface and Volume Properties
Accessible surface: 584.723	Positive charged surface: 356.839	Negative charged surface: 223.072	Volume: 329
Hydrophobic surface: 415.131	Hydrophilic surface: 169.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs02846154
PUBCHEM-ZINC02005845