MMsINC Database Search


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MMsINC code: MMs01279362

Type: Ionized
Formula: C₁₅H₁₈NO₅-

SMILES:

O(C)c1cc(C(=O)[O-])c(NC(=O)C2CCCC2)cc1OC

InChI:

InChI=1/C15H19NO5/c1-20-12-7-10(15(18)19)11(8-13(12)21-2)16-14(17)9-5-3-4-6-9/h7-9H,3-6H2,1-2H3,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7548 kcal/mol

Physical Properties
Molecular Weight: 292.311 g/mol	logS: -3.25688	SlogP: 1.196	Reactive groups: 0

Topological Properties
Globularity: 0.0443691	Sterimol/B1: 3.29105	Sterimol/B2: 3.42117	Sterimol/B3: 4.73276
Sterimol/B4: 6.76309	Sterimol/L: 15.6156

Surface and Volume Properties
Accessible surface: 526.491	Positive charged surface: 385.903	Negative charged surface: 140.589	Volume: 272.75
Hydrophobic surface: 414.434	Hydrophilic surface: 112.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01279361
ENAMINE-ZINC02656582