MMsINC Database Search


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MMsINC code: MMs00627575

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C(=O)COc1ccccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H14O4/c1-12(17)13-7-9-15(10-8-13)20-16(18)11-19-14-5-3-2-4-6-14/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5026 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.88803	SlogP: 2.8736	Reactive groups: 0

Topological Properties
Globularity: 0.0350456	Sterimol/B1: 2.33975	Sterimol/B2: 3.57324	Sterimol/B3: 3.62448
Sterimol/B4: 4.14658	Sterimol/L: 18.3537

Surface and Volume Properties
Accessible surface: 526.344	Positive charged surface: 288.617	Negative charged surface: 237.727	Volume: 259.125
Hydrophobic surface: 441.074	Hydrophilic surface: 85.27

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.