MMsINC Database Search


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MMsINC code: MMs02694388

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C(=O)COc1cc(ccc1)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H16O4/c1-12-4-3-5-16(10-12)20-11-17(19)21-15-8-6-14(7-9-15)13(2)18/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0093 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -4.36195	SlogP: 3.18202	Reactive groups: 0

Topological Properties
Globularity: 0.0383597	Sterimol/B1: 2.30834	Sterimol/B2: 2.8099	Sterimol/B3: 4.25407
Sterimol/B4: 5.9738	Sterimol/L: 18.8222

Surface and Volume Properties
Accessible surface: 556.033	Positive charged surface: 312.15	Negative charged surface: 243.883	Volume: 279.125
Hydrophobic surface: 469.263	Hydrophilic surface: 86.77

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.