MMsINC Database Search


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MMsINC code: MMs02237455

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O(C(=O)C)c1cc(ccc1OC(=O)C)CCNC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9667 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.30688	SlogP: 1.21577	Reactive groups: 0

Topological Properties
Globularity: 0.0703577	Sterimol/B1: 2.88315	Sterimol/B2: 4.29236	Sterimol/B3: 4.83882
Sterimol/B4: 5.24254	Sterimol/L: 15.9049

Surface and Volume Properties
Accessible surface: 550.579	Positive charged surface: 335.664	Negative charged surface: 214.914	Volume: 265.125
Hydrophobic surface: 415.037	Hydrophilic surface: 135.542

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.