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NCID-ZINC01583796

MMsINC code: MMs02240586

Type: Tautomer
Formula: C₁₀H₁₀O₂

SMILES:

O(C\C=C/c1ccccc1)C=O

InChI:

InChI=1/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0372 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.16871	SlogP: 1.8728	Reactive groups: 0

Topological Properties
Globularity: 0.118431	Sterimol/B1: 2.64597	Sterimol/B2: 3.04379	Sterimol/B3: 3.17802
Sterimol/B4: 5.59196	Sterimol/L: 11.6447

Surface and Volume Properties
Accessible surface: 373.407	Positive charged surface: 210.799	Negative charged surface: 162.608	Volume: 166.25
Hydrophobic surface: 267.246	Hydrophilic surface: 106.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02240585
NCID-ZINC01583796