MMsINC Database Search


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MMsINC code: MMs02338930

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

OC(=O)\C=C\c1cc2CCCc2cc1

InChI:

InChI=1/C12H12O2/c13-12(14)7-5-9-4-6-10-2-1-3-11(10)8-9/h4-8H,1-3H2,(H,13,14)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9288 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -3.22112	SlogP: 2.27304	Reactive groups: 0

Topological Properties
Globularity: 0.0193438	Sterimol/B1: 2.58869	Sterimol/B2: 2.90028	Sterimol/B3: 3.00315
Sterimol/B4: 4.876	Sterimol/L: 14.1654

Surface and Volume Properties
Accessible surface: 402.941	Positive charged surface: 238.34	Negative charged surface: 164.602	Volume: 190
Hydrophobic surface: 302.098	Hydrophilic surface: 100.843

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

MMs02338931
NCID-ZINC01712106