MMsINC Database Search


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MMsINC code: MMs01385748

Type: Ionized
Formula: C₁₈H₁₄NO₆-

SMILES:

O(C)c1c(cc(cc1OC)C(=O)[O-])CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C18H15NO6/c1-24-14-8-10(18(22)23)7-11(15(14)25-2)9-19-16(20)12-5-3-4-6-13(12)17(19)21/h3-8H,9H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3904 kcal/mol

Physical Properties
Molecular Weight: 340.311 g/mol	logS: -4.03324	SlogP: 1.1299	Reactive groups: 0

Topological Properties
Globularity: 0.203676	Sterimol/B1: 2.31737	Sterimol/B2: 2.57446	Sterimol/B3: 6.17112
Sterimol/B4: 7.71316	Sterimol/L: 14.4638

Surface and Volume Properties
Accessible surface: 552.202	Positive charged surface: 334.845	Negative charged surface: 217.357	Volume: 302.75
Hydrophobic surface: 387.287	Hydrophilic surface: 164.915

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:

MMs01385747
ENAMINE-ZINC03345149