MMsINC Database Search


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MMsINC code: MMs02880972

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(CC=C)c1cc(C(=O)C)c(O)cc1

InChI:

InChI=1/C11H12O3/c1-3-6-14-9-4-5-11(13)10(7-9)8(2)12/h3-5,7,13H,1,6H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.665 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.88181	SlogP: 2.1596	Reactive groups: 0

Topological Properties
Globularity: 0.026062	Sterimol/B1: 1.969	Sterimol/B2: 2.4972	Sterimol/B3: 2.68057
Sterimol/B4: 6.8343	Sterimol/L: 13.4022

Surface and Volume Properties
Accessible surface: 410.955	Positive charged surface: 242.061	Negative charged surface: 168.894	Volume: 191.75
Hydrophobic surface: 264.829	Hydrophilic surface: 146.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.