MMsINC Database Search


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MMsINC code: MMs02325149

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O1c2cc(ccc2OC1)C(O)CCCC

InChI:

InChI=1/C12H16O3/c1-2-3-4-10(13)9-5-6-11-12(7-9)15-8-14-11/h5-7,10,13H,2-4,8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0657 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.67042	SlogP: 2.7344	Reactive groups: 0

Topological Properties
Globularity: 0.0662619	Sterimol/B1: 2.69431	Sterimol/B2: 2.7838	Sterimol/B3: 3.62836
Sterimol/B4: 4.45047	Sterimol/L: 14.8846

Surface and Volume Properties
Accessible surface: 437.213	Positive charged surface: 307.779	Negative charged surface: 129.434	Volume: 212
Hydrophobic surface: 320.152	Hydrophilic surface: 117.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.