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ACROSORGANICS-ZINC00162323

MMsINC code: MMs00006007

Type: Neutral
Formula: C₉H₈O₂

SMILES:

OC(=O)c1ccc(cc1)C=C

InChI:

InChI=1/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1177 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 148.161 g/mol	logS: -2.45097	SlogP: 2.0278	Reactive groups: 0

Topological Properties
Globularity: 1.17291e-06	Sterimol/B1: 2.097	Sterimol/B2: 2.10291	Sterimol/B3: 2.79523
Sterimol/B4: 4.61969	Sterimol/L: 11.8774

Surface and Volume Properties
Accessible surface: 336.936	Positive charged surface: 168.595	Negative charged surface: 168.34	Volume: 149.75
Hydrophobic surface: 204.196	Hydrophilic surface: 132.74

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

MMs00006008
ACROSORGANICS-ZINC00162323