MMsINC Database Search


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MMsINC code: MMs01447639

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O(CC)c1ccc(cc1)C(=O)CCC(=O)NC(C(OC)=O)C

InChI:

InChI=1/C16H21NO5/c1-4-22-13-7-5-12(6-8-13)14(18)9-10-15(19)17-11(2)16(20)21-3/h5-8,11H,4,9-10H2,1-3H3,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9547 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.73917	SlogP: 1.7259	Reactive groups: 0

Topological Properties
Globularity: 0.0227274	Sterimol/B1: 2.54147	Sterimol/B2: 3.23435	Sterimol/B3: 3.95095
Sterimol/B4: 6.05537	Sterimol/L: 20.8992

Surface and Volume Properties
Accessible surface: 607.11	Positive charged surface: 420.55	Negative charged surface: 186.559	Volume: 299.875
Hydrophobic surface: 448.297	Hydrophilic surface: 158.813

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.