MMsINC Database Search


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MMsINC code: MMs00037434

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

O(C)c1cc(O)c(cc1)CN1CC(CC)C(CC1)CC(O)=O

InChI:

InChI=1/C17H25NO4/c1-3-12-10-18(7-6-13(12)8-17(20)21)11-14-4-5-15(22-2)9-16(14)19/h4-5,9,12-13,19H,3,6-8,10-11H2,1-2H3,(H,20,21)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4014 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -2.16822	SlogP: 2.99	Reactive groups: 0

Topological Properties
Globularity: 0.0751464	Sterimol/B1: 2.25716	Sterimol/B2: 3.58699	Sterimol/B3: 3.62191
Sterimol/B4: 8.79368	Sterimol/L: 15.6519

Surface and Volume Properties
Accessible surface: 561.642	Positive charged surface: 410.594	Negative charged surface: 151.048	Volume: 302.875
Hydrophobic surface: 390.978	Hydrophilic surface: 170.664

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.