MMsINC Database Search


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MMsINC code: MMs00501806

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3337 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.16663	SlogP: 3.0943	Reactive groups: 0

Topological Properties
Globularity: 0.170047	Sterimol/B1: 2.52737	Sterimol/B2: 4.08861	Sterimol/B3: 4.28463
Sterimol/B4: 8.8463	Sterimol/L: 12.3659

Surface and Volume Properties
Accessible surface: 487.37	Positive charged surface: 284.98	Negative charged surface: 202.39	Volume: 252.375
Hydrophobic surface: 415.941	Hydrophilic surface: 71.429

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.