MMsINC Database Search


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MMsINC code: MMs02546610

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(C(=O)C(=O)c1cc(ccc1)C)CC

InChI:

InChI=1/C11H12O3/c1-3-14-11(13)10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1874 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.89909	SlogP: 1.74082	Reactive groups: 0

Topological Properties
Globularity: 0.0168593	Sterimol/B1: 2.41058	Sterimol/B2: 2.43141	Sterimol/B3: 4.14641
Sterimol/B4: 4.55397	Sterimol/L: 13.5499

Surface and Volume Properties
Accessible surface: 418.121	Positive charged surface: 253.777	Negative charged surface: 164.344	Volume: 189.125
Hydrophobic surface: 319.653	Hydrophilic surface: 98.468

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

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.