MMsINC Database Search


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MMsINC code: MMs00021653

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

O(C(=O)c1ccccc1)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3717 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.26284	SlogP: 2.0294	Reactive groups: 0

Topological Properties
Globularity: 0.020325	Sterimol/B1: 2.13597	Sterimol/B2: 3.0667	Sterimol/B3: 3.61623
Sterimol/B4: 4.25099	Sterimol/L: 13.1585

Surface and Volume Properties
Accessible surface: 382.068	Positive charged surface: 213.591	Negative charged surface: 168.477	Volume: 169.125
Hydrophobic surface: 281.274	Hydrophilic surface: 100.794

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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Ions/Tautomers related molecules: no related molecules available.