MMsINC Database Search


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MMsINC code: MMs02662681

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C17H17NO5/c1-21-14-9-8-11(10-15(14)22-2)16(19)18-13-7-5-4-6-12(13)17(20)23-3/h4-10H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.226 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.83736	SlogP: 2.7427	Reactive groups: 0

Topological Properties
Globularity: 0.0309815	Sterimol/B1: 2.48169	Sterimol/B2: 2.67165	Sterimol/B3: 3.81376
Sterimol/B4: 8.11382	Sterimol/L: 14.9516

Surface and Volume Properties
Accessible surface: 573.001	Positive charged surface: 418.856	Negative charged surface: 154.145	Volume: 296.25
Hydrophobic surface: 497.241	Hydrophilic surface: 75.76

Pharmacophoric Properties
Hydrogen bond donors: 1	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.