MMsINC Database Search


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MMsINC code: MMs02889598

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)\C=C\C(O)=O)CCCCCC

InChI:

InChI=1/C17H21NO5/c1-2-3-4-7-12-23-17(22)13-8-5-6-9-14(13)18-15(19)10-11-16(20)21/h5-6,8-11H,2-4,7,12H2,1H3,(H,18,19)(H,20,21)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0875 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -4.545	SlogP: 3.003	Reactive groups: 0

Topological Properties
Globularity: 0.0150872	Sterimol/B1: 2.48966	Sterimol/B2: 2.96676	Sterimol/B3: 5.03627
Sterimol/B4: 7.5967	Sterimol/L: 19.656

Surface and Volume Properties
Accessible surface: 628.681	Positive charged surface: 405.657	Negative charged surface: 223.024	Volume: 310.625
Hydrophobic surface: 437.881	Hydrophilic surface: 190.8

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02889599
PUBCHEM-ZINC02496058