MMsINC Database Search


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MMsINC code: MMs02251374

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O1CCC(Cc2cc3OCOc3cc2)C1=O

InChI:

InChI=1/C12H12O4/c13-12-9(3-4-14-12)5-8-1-2-10-11(6-8)16-7-15-10/h1-2,6,9H,3-5,7H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5614 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -1.89027	SlogP: 1.52087	Reactive groups: 0

Topological Properties
Globularity: 0.0677659	Sterimol/B1: 2.5703	Sterimol/B2: 2.88355	Sterimol/B3: 3.7163
Sterimol/B4: 4.81535	Sterimol/L: 13.6123

Surface and Volume Properties
Accessible surface: 405.855	Positive charged surface: 286.169	Negative charged surface: 119.686	Volume: 201.5
Hydrophobic surface: 299.887	Hydrophilic surface: 105.968

Pharmacophoric Properties
Hydrogen bond donors: 0	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.