MMsINC Database Search


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MMsINC code: MMs00254909

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C(C(O)=O)C)c1cccc(C)c1C

InChI:

InChI=1/C11H14O3/c1-7-5-4-6-10(8(7)2)14-9(3)11(12)13/h4-6,9H,1-3H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2462 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.3927	SlogP: 2.15534	Reactive groups: 0

Topological Properties
Globularity: 0.0755484	Sterimol/B1: 2.70441	Sterimol/B2: 3.42531	Sterimol/B3: 3.512
Sterimol/B4: 5.23776	Sterimol/L: 12.5506

Surface and Volume Properties
Accessible surface: 399.948	Positive charged surface: 241.843	Negative charged surface: 158.105	Volume: 194.625
Hydrophobic surface: 287.142	Hydrophilic surface: 112.806

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

MMs00254910
ASINEX-ZINC01459379