MMsINC Database Search


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MMsINC code: MMs02900940

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O1C(COC1Cc1ccccc1)CO

InChI:

InChI=1/C11H14O3/c12-7-10-8-13-11(14-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1884 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.53222	SlogP: 0.96287	Reactive groups: 0

Topological Properties
Globularity: 0.070011	Sterimol/B1: 2.84837	Sterimol/B2: 3.47957	Sterimol/B3: 3.73199
Sterimol/B4: 4.07866	Sterimol/L: 13.8441

Surface and Volume Properties
Accessible surface: 416.211	Positive charged surface: 289.457	Negative charged surface: 126.753	Volume: 192.75
Hydrophobic surface: 346.158	Hydrophilic surface: 70.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.