MMsINC Database Search


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MMsINC code: MMs01321594

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O1CCOC=C1C(OCC(=O)NC(CCc1ccccc1)C)=O

InChI:

InChI=1/C17H21NO5/c1-13(7-8-14-5-3-2-4-6-14)18-16(19)12-23-17(20)15-11-21-9-10-22-15/h2-6,11,13H,7-10,12H2,1H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3358 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -3.05831	SlogP: 1.55527	Reactive groups: 0

Topological Properties
Globularity: 0.0424825	Sterimol/B1: 2.17047	Sterimol/B2: 2.66176	Sterimol/B3: 4.39763
Sterimol/B4: 7.36167	Sterimol/L: 19.711

Surface and Volume Properties
Accessible surface: 613.98	Positive charged surface: 402.306	Negative charged surface: 211.674	Volume: 308.375
Hydrophobic surface: 488.157	Hydrophilic surface: 125.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.