MMsINC Database Search


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MMsINC code: MMs01192280

Type: Ionized
Formula: C₁₅H₁₆NO₄-

SMILES:

O(CC=C)c1c2cc(n(c2ccc1)CCOC)C(=O)[O-]

InChI:

InChI=1/C15H17NO4/c1-3-8-20-14-6-4-5-12-11(14)10-13(15(17)18)16(12)7-9-19-2/h3-6,10H,1,7-9H2,2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3629 kcal/mol

Physical Properties
Molecular Weight: 274.296 g/mol	logS: -2.64081	SlogP: 1.4824	Reactive groups: 0

Topological Properties
Globularity: 0.0531149	Sterimol/B1: 2.22802	Sterimol/B2: 4.19102	Sterimol/B3: 4.33758
Sterimol/B4: 6.6843	Sterimol/L: 16.7637

Surface and Volume Properties
Accessible surface: 526.699	Positive charged surface: 327.94	Negative charged surface: 193.319	Volume: 268.25
Hydrophobic surface: 372.911	Hydrophilic surface: 153.788

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

search links for this molecule:

Parent related molecule:

MMs01192279
COMGENEX-ZINC06713150