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NCID-ZINC04353336

MMsINC code: MMs02383724

Type: Tautomer
Formula: C₁₁H₁₂O₂

SMILES:

O=C(CC(=O)CC)c1ccccc1

InChI:

InChI=1/C11H12O2/c1-2-10(12)8-11(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5059 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.11219	SlogP: 2.2385	Reactive groups: 1

Topological Properties
Globularity: 0.0172661	Sterimol/B1: 2.37531	Sterimol/B2: 2.3759	Sterimol/B3: 3.58536
Sterimol/B4: 4.14029	Sterimol/L: 13.9183

Surface and Volume Properties
Accessible surface: 391.381	Positive charged surface: 237.734	Negative charged surface: 153.647	Volume: 182
Hydrophobic surface: 314.411	Hydrophilic surface: 76.97

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:

MMs02383723
NCID-ZINC04353336