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ACROSORGANICS-ZINC00154564

MMsINC code: MMs00004941

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

OC(=O)CCc1ccccc1

InChI:

InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.474 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.29767	SlogP: 1.70377	Reactive groups: 0

Topological Properties
Globularity: 0.0762427	Sterimol/B1: 2.49026	Sterimol/B2: 3.18268	Sterimol/B3: 3.61748
Sterimol/B4: 3.61782	Sterimol/L: 12.1515

Surface and Volume Properties
Accessible surface: 349.698	Positive charged surface: 202.924	Negative charged surface: 146.774	Volume: 153.375
Hydrophobic surface: 251.227	Hydrophilic surface: 98.471

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00004942
ACROSORGANICS-ZINC00154564