MMsINC Database Search


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MMsINC code: MMs01075830

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C16H14O3/c1-2-15(17)12-8-10-14(11-9-12)19-16(18)13-6-4-3-5-7-13/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8375 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.01298	SlogP: 3.4985	Reactive groups: 0

Topological Properties
Globularity: 0.0374729	Sterimol/B1: 2.70087	Sterimol/B2: 3.31636	Sterimol/B3: 3.43586
Sterimol/B4: 3.60316	Sterimol/L: 17.6022

Surface and Volume Properties
Accessible surface: 506.377	Positive charged surface: 287.771	Negative charged surface: 218.606	Volume: 254.375
Hydrophobic surface: 423.236	Hydrophilic surface: 83.141

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.