MMsINC Database Search


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MMsINC code: MMs00793936

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1cccc(C(O)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.538 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.5855	SlogP: 2.96272	Reactive groups: 0

Topological Properties
Globularity: 0.0236888	Sterimol/B1: 2.51056	Sterimol/B2: 2.63084	Sterimol/B3: 3.28996
Sterimol/B4: 7.85254	Sterimol/L: 17.0407

Surface and Volume Properties
Accessible surface: 549.763	Positive charged surface: 380.947	Negative charged surface: 168.815	Volume: 293.75
Hydrophobic surface: 423.197	Hydrophilic surface: 126.566

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00793937
CHEMBRIDGE-ZINC04825603