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MMsINC code: MMs00635525

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)CC2(CCCC2)CC(O)=O)cc1)C

InChI:

InChI=1/C17H21NO5/c1-23-16(22)12-4-6-13(7-5-12)18-14(19)10-17(11-15(20)21)8-2-3-9-17/h4-7H,2-3,8-11H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3779 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -3.88899	SlogP: 2.8369	Reactive groups: 0

Topological Properties
Globularity: 0.0979287	Sterimol/B1: 3.17407	Sterimol/B2: 3.77003	Sterimol/B3: 5.19866
Sterimol/B4: 6.04949	Sterimol/L: 16.7977

Surface and Volume Properties
Accessible surface: 569.329	Positive charged surface: 393.764	Negative charged surface: 175.565	Volume: 300.75
Hydrophobic surface: 420.756	Hydrophilic surface: 148.573

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

MMs00635526
CHEMBRIDGE-ZINC00618913