MMsINC Database Search


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MMsINC code: MMs01192445

Type: Ionized
Formula: C₁₉H₁₈NO₄-

SMILES:

O(CC)c1c2cc(n(c2ccc1)Cc1cc(OC)ccc1)C(=O)[O-]

InChI:

InChI=1/C19H19NO4/c1-3-24-18-9-5-8-16-15(18)11-17(19(21)22)20(16)12-13-6-4-7-14(10-13)23-2/h4-11H,3,12H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4647 kcal/mol

Physical Properties
Molecular Weight: 324.356 g/mol	logS: -4.14743	SlogP: 2.7268	Reactive groups: 0

Topological Properties
Globularity: 0.197705	Sterimol/B1: 2.49614	Sterimol/B2: 4.76501	Sterimol/B3: 6.61257
Sterimol/B4: 6.68848	Sterimol/L: 14.8468

Surface and Volume Properties
Accessible surface: 568.706	Positive charged surface: 350.039	Negative charged surface: 214.408	Volume: 313.125
Hydrophobic surface: 444.764	Hydrophilic surface: 123.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01192444
COMGENEX-ZINC06713584