MMsINC Database Search


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MMsINC code: MMs00618005

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O(C(=O)C1CCCC=C1)CC(=O)c1ccccc1

InChI:

InChI=1/C15H16O3/c16-14(12-7-3-1-4-8-12)11-18-15(17)13-9-5-2-6-10-13/h1,3-5,7-9,13H,2,6,10-11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4307 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -3.42146	SlogP: 2.7688	Reactive groups: 0

Topological Properties
Globularity: 0.0315507	Sterimol/B1: 2.82359	Sterimol/B2: 3.41957	Sterimol/B3: 3.48539
Sterimol/B4: 4.07505	Sterimol/L: 16.3906

Surface and Volume Properties
Accessible surface: 492.215	Positive charged surface: 304.012	Negative charged surface: 188.203	Volume: 242.375
Hydrophobic surface: 395.203	Hydrophilic surface: 97.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.