MMsINC Database Search


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MMsINC code: MMs02745914

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1C2OC(=O)CC(O)(C12c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H14O4/c18-14-11-16(19,12-7-3-1-4-8-12)17(15(20-14)21-17)13-9-5-2-6-10-13/h1-10,15,19H,11H2/t15-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0669 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.53494	SlogP: 2.6959	Reactive groups: 1

Topological Properties
Globularity: 0.329729	Sterimol/B1: 2.43361	Sterimol/B2: 3.72517	Sterimol/B3: 3.78289
Sterimol/B4: 8.8451	Sterimol/L: 10.7973

Surface and Volume Properties
Accessible surface: 464.298	Positive charged surface: 256.436	Negative charged surface: 207.862	Volume: 262.5
Hydrophobic surface: 368.103	Hydrophilic surface: 96.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.