MMsINC Database Search


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MMsINC code: MMs02455315

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C)c1c2c(ccc1O)C(=O)CCCC2

InChI:

InChI=1/C12H14O3/c1-15-12-9-4-2-3-5-10(13)8(9)6-7-11(12)14/h6-7,14H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5152 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.161	SlogP: 2.30987	Reactive groups: 0

Topological Properties
Globularity: 0.132793	Sterimol/B1: 2.4078	Sterimol/B2: 3.16666	Sterimol/B3: 3.65431
Sterimol/B4: 6.70307	Sterimol/L: 10.6132

Surface and Volume Properties
Accessible surface: 400.556	Positive charged surface: 278.138	Negative charged surface: 122.418	Volume: 199.25
Hydrophobic surface: 311.457	Hydrophilic surface: 89.099

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.