MMsINC Database Search


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MMsINC code: MMs02672708

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O(Cc1ccccc1C)CC(O)CO

InChI:

InChI=1/C11H16O3/c1-9-4-2-3-5-10(9)7-14-8-11(13)6-12/h2-5,11-13H,6-8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6792 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.56992	SlogP: 1.13122	Reactive groups: 0

Topological Properties
Globularity: 0.0379904	Sterimol/B1: 1.969	Sterimol/B2: 2.59937	Sterimol/B3: 3.16746
Sterimol/B4: 6.82779	Sterimol/L: 14.2002

Surface and Volume Properties
Accessible surface: 436.705	Positive charged surface: 295.014	Negative charged surface: 141.692	Volume: 202.5
Hydrophobic surface: 335.601	Hydrophilic surface: 101.104

Pharmacophoric Properties
Hydrogen bond donors: 2	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.