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MDPI-ZINC02385217

MMsINC code: MMs02176306

Type: Ionized
Formula: C₁₀H₉O₂-

SMILES:

O=C([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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8156 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.18 g/mol	logS: -3.08634	SlogP: 0.77857	Reactive groups: 0

Topological Properties
Globularity: 0.0957579	Sterimol/B1: 2.34875	Sterimol/B2: 3.54024	Sterimol/B3: 3.94112
Sterimol/B4: 5.3922	Sterimol/L: 10.6222

Surface and Volume Properties
Accessible surface: 350.924	Positive charged surface: 176.801	Negative charged surface: 174.123	Volume: 163.875
Hydrophobic surface: 230.986	Hydrophilic surface: 119.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs02176305
MDPI-ZINC02385217