MMsINC Database Search


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MMsINC code: MMs01821040

Type: Neutral
Formula: C₁₇H₂₇NO₃

SMILES:

Oc1c(cc(cc1C(C)(C)C)CCC(=O)NO)C(C)(C)C

InChI:

InChI=1/C17H27NO3/c1-16(2,3)12-9-11(7-8-14(19)18-21)10-13(15(12)20)17(4,5)6/h9-10,20-21H,7-8H2,1-6H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.324 kcal/mol

Physical Properties
Molecular Weight: 293.407 g/mol	logS: -4.43409	SlogP: 3.42517	Reactive groups: 0

Topological Properties
Globularity: 0.129992	Sterimol/B1: 2.42957	Sterimol/B2: 3.20531	Sterimol/B3: 3.88358
Sterimol/B4: 9.76638	Sterimol/L: 14.1074

Surface and Volume Properties
Accessible surface: 562.296	Positive charged surface: 373.31	Negative charged surface: 188.986	Volume: 307.875
Hydrophobic surface: 318.025	Hydrophilic surface: 244.271

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