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MDPI-ZINC02385217

MMsINC code: MMs02176305

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

OC(=O)c1ccccc1CC=C

InChI:

InChI=1/C10H10O2/c1-2-5-8-6-3-4-7-9(8)10(11)12/h2-4,6-7H,1,5H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0126 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.82589	SlogP: 2.11327	Reactive groups: 0

Topological Properties
Globularity: 0.103129	Sterimol/B1: 2.36173	Sterimol/B2: 3.62203	Sterimol/B3: 4.12549
Sterimol/B4: 5.65021	Sterimol/L: 10.5327

Surface and Volume Properties
Accessible surface: 358.457	Positive charged surface: 210.039	Negative charged surface: 148.418	Volume: 164.875
Hydrophobic surface: 233.485	Hydrophilic surface: 124.972

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

MMs02176306
MDPI-ZINC02385217