MMsINC Database Search


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MMsINC code: MMs02376669

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O(C\C=C\C)c1ccccc1C=O

InChI:

InChI=1/C11H12O2/c1-2-3-8-13-11-7-5-4-6-10(11)9-12/h2-7,9H,8H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.623 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.268	SlogP: 2.454	Reactive groups: 1

Topological Properties
Globularity: 0.0243731	Sterimol/B1: 2.23842	Sterimol/B2: 2.88049	Sterimol/B3: 4.49748
Sterimol/B4: 4.74624	Sterimol/L: 13.3392

Surface and Volume Properties
Accessible surface: 403.682	Positive charged surface: 252.223	Negative charged surface: 151.459	Volume: 187.375
Hydrophobic surface: 306.247	Hydrophilic surface: 97.435

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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Ions/Tautomers related molecules: no related molecules available.