MMsINC Database Search


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MMsINC code: MMs00345832

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(c1c(cccc1OC)C=O)C1CCCC1

InChI:

InChI=1/C13H16O3/c1-15-12-8-4-5-10(9-14)13(12)16-11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3795 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.44767	SlogP: 2.8291	Reactive groups: 1

Topological Properties
Globularity: 0.069712	Sterimol/B1: 2.51711	Sterimol/B2: 3.00183	Sterimol/B3: 3.3812
Sterimol/B4: 8.39274	Sterimol/L: 11.6783

Surface and Volume Properties
Accessible surface: 437.471	Positive charged surface: 314.25	Negative charged surface: 123.222	Volume: 220
Hydrophobic surface: 378.148	Hydrophilic surface: 59.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.