MMsINC Database Search


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MMsINC code: MMs01704266

Type: Ionized
Formula: C₁₅H₁₆NO₄-

SMILES:

Oc1cc(ccc1NC(=O)C1CC=CCC1C(=O)[O-])C

InChI:

InChI=1/C15H17NO4/c1-9-6-7-12(13(17)8-9)16-14(18)10-4-2-3-5-11(10)15(19)20/h2-3,6-8,10-11,17H,4-5H2,1H3,(H,16,18)(H,19,20)/p-1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.23578 kcal/mol

Physical Properties
Molecular Weight: 274.296 g/mol	logS: -1.88669	SlogP: 0.97142	Reactive groups: 0

Topological Properties
Globularity: 0.0849793	Sterimol/B1: 3.52619	Sterimol/B2: 3.53974	Sterimol/B3: 3.9576
Sterimol/B4: 5.4755	Sterimol/L: 13.7534

Surface and Volume Properties
Accessible surface: 478.139	Positive charged surface: 280.762	Negative charged surface: 197.377	Volume: 254.875
Hydrophobic surface: 342.385	Hydrophilic surface: 135.754

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01704265
ENAMINE-ZINC06847299