MMsINC Database Search


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MMsINC code: MMs00031166

Type: Neutral
Formula: C₂₁H₃₃NO₃

SMILES:

O(CCC)c1cc(c2c(CC(CC2)C(C(=O)NCCOC)C)c1C)C

InChI:

InChI=1/C21H33NO3/c1-6-10-25-20-12-14(2)18-8-7-17(13-19(18)16(20)4)15(3)21(23)22-9-11-24-5/h12,15,17H,6-11,13H2,1-5H3,(H,22,23)/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2473 kcal/mol

Physical Properties
Molecular Weight: 347.499 g/mol	logS: -4.43488	SlogP: 3.59578	Reactive groups: 0

Topological Properties
Globularity: 0.0306451	Sterimol/B1: 2.43423	Sterimol/B2: 3.53207	Sterimol/B3: 3.73425
Sterimol/B4: 7.80512	Sterimol/L: 19.8265

Surface and Volume Properties
Accessible surface: 683.336	Positive charged surface: 532.107	Negative charged surface: 151.229	Volume: 370.75
Hydrophobic surface: 605.06	Hydrophilic surface: 78.276

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.