MMsINC Database Search


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MMsINC code: MMs01957300

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

O(CC)c1cc(ccc1O)CC1=NC(C)=C(C(OCC)=O)C1=O

InChI:

InChI=1/C17H19NO5/c1-4-22-14-9-11(6-7-13(14)19)8-12-16(20)15(10(3)18-12)17(21)23-5-2/h6-7,9,19H,4-5,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6308 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -3.66556	SlogP: 2.19417	Reactive groups: 1

Topological Properties
Globularity: 0.103735	Sterimol/B1: 2.46381	Sterimol/B2: 3.87799	Sterimol/B3: 4.71338
Sterimol/B4: 8.19461	Sterimol/L: 17.422

Surface and Volume Properties
Accessible surface: 607.771	Positive charged surface: 427.085	Negative charged surface: 180.686	Volume: 301.625
Hydrophobic surface: 428.168	Hydrophilic surface: 179.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01957301
IBS-ZINC06138532