MMsINC Database Search


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MMsINC code: MMs02247874

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

Oc1ccccc1C(=O)c1ccccc1C(OCC)=O

InChI:

InChI=1/C16H14O4/c1-2-20-16(19)12-8-4-3-7-11(12)15(18)13-9-5-6-10-14(13)17/h3-10,17H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6916 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.80468	SlogP: 2.7999	Reactive groups: 0

Topological Properties
Globularity: 0.184588	Sterimol/B1: 2.5284	Sterimol/B2: 3.98343	Sterimol/B3: 4.42246
Sterimol/B4: 8.86801	Sterimol/L: 12.3862

Surface and Volume Properties
Accessible surface: 501.327	Positive charged surface: 303.007	Negative charged surface: 198.321	Volume: 257.625
Hydrophobic surface: 392.28	Hydrophilic surface: 109.047

Pharmacophoric Properties
Hydrogen bond donors: 1	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.