MMsINC Database Search


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MMsINC code: MMs00019302

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O1c2cc(ccc2OC1)CCC(=O)C

InChI:

InChI=1/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2104 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.59564	SlogP: 1.93687	Reactive groups: 1

Topological Properties
Globularity: 0.0655013	Sterimol/B1: 2.31922	Sterimol/B2: 2.95485	Sterimol/B3: 3.90468
Sterimol/B4: 4.57282	Sterimol/L: 13.6579

Surface and Volume Properties
Accessible surface: 403.782	Positive charged surface: 263.863	Negative charged surface: 139.919	Volume: 186.625
Hydrophobic surface: 310.688	Hydrophilic surface: 93.094

Pharmacophoric Properties
Hydrogen bond donors: 0	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.