MMsINC Database Search


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MMsINC code: MMs02230233

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

O=C(C=O)c1ccc(cc1)CCc1ccc(cc1)C(=O)C=O

InChI:

InChI=1/C18H14O4/c19-11-17(21)15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)18(22)12-20/h3-12H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0379 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -4.5511	SlogP: 2.23494	Reactive groups: 1

Topological Properties
Globularity: 0.0139861	Sterimol/B1: 2.35173	Sterimol/B2: 2.43064	Sterimol/B3: 3.09521
Sterimol/B4: 4.91153	Sterimol/L: 19.4568

Surface and Volume Properties
Accessible surface: 531.072	Positive charged surface: 269.134	Negative charged surface: 261.938	Volume: 278.75
Hydrophobic surface: 320.931	Hydrophilic surface: 210.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.