MMsINC Database Search


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MMsINC code: MMs00139585

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

o1cccc1Cn1c(ccc1CCC(=O)[O-])-c1ccccc1

InChI:

InChI=1/C18H17NO3/c20-18(21)11-9-15-8-10-17(14-5-2-1-3-6-14)19(15)13-16-7-4-12-22-16/h1-8,10,12H,9,11,13H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2296 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -3.96292	SlogP: 2.74527	Reactive groups: 0

Topological Properties
Globularity: 0.153034	Sterimol/B1: 3.62214	Sterimol/B2: 3.63349	Sterimol/B3: 4.31517
Sterimol/B4: 6.92945	Sterimol/L: 14.5534

Surface and Volume Properties
Accessible surface: 529.354	Positive charged surface: 279.307	Negative charged surface: 250.047	Volume: 292.25
Hydrophobic surface: 417.686	Hydrophilic surface: 111.668

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

MMs00139584
ASINEX-ZINC00559572