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ACROSORGANICS-ZINC00080797

MMsINC code: MMs00003801

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(CCC(O)=O)c1ccccc1

InChI:

InChI=1/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/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)=19.7707 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.31302	SlogP: 1.5401	Reactive groups: 0

Topological Properties
Globularity: 0.015865	Sterimol/B1: 2.37408	Sterimol/B2: 2.37659	Sterimol/B3: 3.42375
Sterimol/B4: 4.41381	Sterimol/L: 13.1392

Surface and Volume Properties
Accessible surface: 372.946	Positive charged surface: 217.011	Negative charged surface: 155.935	Volume: 160.875
Hydrophobic surface: 267.381	Hydrophilic surface: 105.565

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00003802
ACROSORGANICS-ZINC00080797