MMsINC Database Search


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MMsINC code: MMs02176137

Type: Ionized
Formula: C₁₂H₁₅O₂-

SMILES:

O=C([O-])CCC(Cc1ccccc1)C

InChI:

InChI=1/C12H16O2/c1-10(7-8-12(13)14)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7653 kcal/mol

Physical Properties
Molecular Weight: 191.25 g/mol	logS: -3.10378	SlogP: 1.39527	Reactive groups: 0

Topological Properties
Globularity: 0.0964122	Sterimol/B1: 2.31784	Sterimol/B2: 2.4232	Sterimol/B3: 4.27141
Sterimol/B4: 5.1582	Sterimol/L: 14.2745

Surface and Volume Properties
Accessible surface: 421.036	Positive charged surface: 244.751	Negative charged surface: 176.285	Volume: 204.125
Hydrophobic surface: 307.682	Hydrophilic surface: 113.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02176136
MDPI-ZINC01764869