MMsINC Database Search


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MMsINC code: MMs02501883

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1CC2CCC(=O)c3c2c1ccc3O

InChI:

InChI=1/C11H10O3/c12-7-2-1-6-5-14-9-4-3-8(13)11(7)10(6)9/h3-4,6,13H,1-2,5H2/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3401 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -1.66918	SlogP: 1.8447	Reactive groups: 0

Topological Properties
Globularity: 0.0873793	Sterimol/B1: 2.92639	Sterimol/B2: 2.96216	Sterimol/B3: 3.75728
Sterimol/B4: 5.43148	Sterimol/L: 9.91673

Surface and Volume Properties
Accessible surface: 357.865	Positive charged surface: 244.957	Negative charged surface: 112.908	Volume: 172.5
Hydrophobic surface: 260.565	Hydrophilic surface: 97.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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.