MMsINC Database Search


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MMsINC code: MMs01483564

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O(C(=O)CCC)CC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C14H17NO5/c1-3-6-13(17)20-9-12(16)15-11-8-5-4-7-10(11)14(18)19-2/h4-5,7-8H,3,6,9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6843 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -3.10122	SlogP: 1.755	Reactive groups: 1

Topological Properties
Globularity: 0.01584	Sterimol/B1: 2.56163	Sterimol/B2: 3.28995	Sterimol/B3: 5.03355
Sterimol/B4: 5.66329	Sterimol/L: 17.3094

Surface and Volume Properties
Accessible surface: 537.349	Positive charged surface: 380.673	Negative charged surface: 156.675	Volume: 264.375
Hydrophobic surface: 410.691	Hydrophilic surface: 126.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.