MMsINC Database Search


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MMsINC code: MMs01944892

Type: Neutral
Formula: C₂₀H₂₉NO₄

SMILES:

O1N=C(CC1(C(OC)=O)C)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C20H29NO4/c1-18(2,3)13-9-12(10-14(16(13)22)19(4,5)6)15-11-20(7,25-21-15)17(23)24-8/h9-10,22H,11H2,1-8H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.022 kcal/mol

Physical Properties
Molecular Weight: 347.455 g/mol	logS: -5.73379	SlogP: 4.0433	Reactive groups: 0

Topological Properties
Globularity: 0.0957522	Sterimol/B1: 1.98416	Sterimol/B2: 5.4807	Sterimol/B3: 5.69063
Sterimol/B4: 6.54056	Sterimol/L: 15.7719

Surface and Volume Properties
Accessible surface: 624.173	Positive charged surface: 420.404	Negative charged surface: 203.768	Volume: 352
Hydrophobic surface: 419.336	Hydrophilic surface: 204.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.