MMsINC Database Search


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MMsINC code: MMs02195098

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1C(=O)C)C

InChI:

InChI=1/C16H14O3/c1-11-8-9-15(14(10-11)12(2)17)19-16(18)13-6-4-3-5-7-13/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0195 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.28513	SlogP: 3.41682	Reactive groups: 0

Topological Properties
Globularity: 0.0754033	Sterimol/B1: 3.51054	Sterimol/B2: 3.54062	Sterimol/B3: 3.93082
Sterimol/B4: 6.27397	Sterimol/L: 15.069

Surface and Volume Properties
Accessible surface: 489.565	Positive charged surface: 274.922	Negative charged surface: 214.643	Volume: 251.5
Hydrophobic surface: 438.54	Hydrophilic surface: 51.025

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.