MMsINC Database Search


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MMsINC code: MMs03068387

Type: Ionized
Formula: C₁₈H₁₆NO₄-

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2c(cc(OC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C18H17NO4/c1-22-12-5-3-11(4-6-12)18-15(10-17(20)21)14-9-13(23-2)7-8-16(14)19-18/h3-9,19H,10H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7573 kcal/mol

Physical Properties
Molecular Weight: 310.329 g/mol	logS: -4.46204	SlogP: 2.14447	Reactive groups: 0

Topological Properties
Globularity: 0.0317838	Sterimol/B1: 2.57007	Sterimol/B2: 3.60499	Sterimol/B3: 4.5053
Sterimol/B4: 5.48871	Sterimol/L: 18.3153

Surface and Volume Properties
Accessible surface: 551.221	Positive charged surface: 351.196	Negative charged surface: 195.689	Volume: 294
Hydrophobic surface: 435.853	Hydrophilic surface: 115.368

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03068386
PUBCHEM-ZINC03746333