MMsINC Database Search


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MMsINC code: MMs02617361

Type: Neutral
Formula: C₁₇H₂₃NO₄

SMILES:

O(C(C)(C)C)C(=O)N1CC(c2ccccc2C)C(C1)C(O)=O

InChI:

InChI=1/C17H23NO4/c1-11-7-5-6-8-12(11)13-9-18(10-14(13)15(19)20)16(21)22-17(2,3)4/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8795 kcal/mol

Physical Properties
Molecular Weight: 305.374 g/mol	logS: -2.79458	SlogP: 3.03012	Reactive groups: 0

Topological Properties
Globularity: 0.11266	Sterimol/B1: 2.18917	Sterimol/B2: 4.88901	Sterimol/B3: 4.97816
Sterimol/B4: 5.50571	Sterimol/L: 15.442

Surface and Volume Properties
Accessible surface: 561.59	Positive charged surface: 371.367	Negative charged surface: 190.223	Volume: 302
Hydrophobic surface: 410.473	Hydrophilic surface: 151.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02617362
PEPTECH-ZINC04241620