MMsINC Database Search


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MMsINC code: MMs02067065

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

O(C(C)C)CCCNC(CC(=O)Nc1ccc(cc1)C)C(O)=O

InChI:

InChI=1/C17H26N2O4/c1-12(2)23-10-4-9-18-15(17(21)22)11-16(20)19-14-7-5-13(3)6-8-14/h5-8,12,15,18H,4,9-11H2,1-3H3,(H,19,20)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0603 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -2.70442	SlogP: 2.18152	Reactive groups: 0

Topological Properties
Globularity: 0.0247533	Sterimol/B1: 2.19737	Sterimol/B2: 2.59575	Sterimol/B3: 3.12352
Sterimol/B4: 11.0774	Sterimol/L: 17.7407

Surface and Volume Properties
Accessible surface: 648.402	Positive charged surface: 446.161	Negative charged surface: 202.242	Volume: 326.875
Hydrophobic surface: 466.441	Hydrophilic surface: 181.961

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.