MMsINC Database Search


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MMsINC code: MMs02664815

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)COc1ccccc1

InChI:

InChI=1/C17H15NO5/c1-20-14-8-12-13(9-15(14)21-2)18-16(23-17(12)19)10-22-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8489 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -4.69274	SlogP: 2.9832	Reactive groups: 0

Topological Properties
Globularity: 0.00940924	Sterimol/B1: 2.39336	Sterimol/B2: 2.83179	Sterimol/B3: 4.072
Sterimol/B4: 7.12905	Sterimol/L: 18.0117

Surface and Volume Properties
Accessible surface: 568.457	Positive charged surface: 386.236	Negative charged surface: 182.221	Volume: 284.875
Hydrophobic surface: 466.411	Hydrophilic surface: 102.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.