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NCID-ZINC04876899

MMsINC code: MMs02411102

Type: Tautomer
Formula: C₁₂H₁₄O₂

SMILES:

O=C(Cc1ccccc1)CC(=O)CC

InChI:

InChI=1/C12H14O2/c1-2-11(13)9-12(14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4704 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.17366	SlogP: 2.16737	Reactive groups: 1

Topological Properties
Globularity: 0.0905478	Sterimol/B1: 2.06859	Sterimol/B2: 3.61429	Sterimol/B3: 3.63177
Sterimol/B4: 4.61506	Sterimol/L: 14.3957

Surface and Volume Properties
Accessible surface: 426.423	Positive charged surface: 274.369	Negative charged surface: 152.054	Volume: 199.625
Hydrophobic surface: 355.935	Hydrophilic surface: 70.488

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02411101
NCID-ZINC04876899