MMsINC Database Search


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MMsINC code: MMs03274900

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(=O)C(NC(=O)CCC)C(O)c1ccccc1)CC

InChI:

InChI=1/C15H21NO4/c1-3-8-12(17)16-13(15(19)20-4-2)14(18)11-9-6-5-7-10-11/h5-7,9-10,13-14,18H,3-4,8H2,1-2H3,(H,16,17)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1708 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.7882	SlogP: 1.6635	Reactive groups: 0

Topological Properties
Globularity: 0.106724	Sterimol/B1: 2.13559	Sterimol/B2: 3.18818	Sterimol/B3: 3.90121
Sterimol/B4: 9.54519	Sterimol/L: 14.4117

Surface and Volume Properties
Accessible surface: 551.405	Positive charged surface: 356.972	Negative charged surface: 194.433	Volume: 279.125
Hydrophobic surface: 415.733	Hydrophilic surface: 135.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.