MMsINC Database Search


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MMsINC code: MMs02864110

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C(=O)Cc1ccccc1)CC(O)C

InChI:

InChI=1/C11H14O3/c1-9(12)8-14-11(13)7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.373 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.95275	SlogP: 1.15307	Reactive groups: 1

Topological Properties
Globularity: 0.065737	Sterimol/B1: 2.30443	Sterimol/B2: 3.26111	Sterimol/B3: 4.06726
Sterimol/B4: 4.20721	Sterimol/L: 14.5323

Surface and Volume Properties
Accessible surface: 436.258	Positive charged surface: 282.978	Negative charged surface: 153.28	Volume: 196.75
Hydrophobic surface: 333.275	Hydrophilic surface: 102.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.