MMsINC Database Search


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MMsINC code: MMs00805595

Type: Neutral
Formula: C₂₁H₂₉NO₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)C12CC(CC1)C(C)(C)C2=C

InChI:

InChI=1/C21H29NO3/c1-14-20(2,3)16-8-10-21(14,13-16)19(23)22-11-9-15-6-7-17(24-4)18(12-15)25-5/h6-7,12,16H,1,8-11,13H2,2-5H3,(H,22,23)/t16-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.647 kcal/mol

Physical Properties
Molecular Weight: 343.467 g/mol	logS: -4.97558	SlogP: 3.74497	Reactive groups: 0

Topological Properties
Globularity: 0.0490859	Sterimol/B1: 2.35629	Sterimol/B2: 3.22307	Sterimol/B3: 4.10541
Sterimol/B4: 7.27432	Sterimol/L: 18.4403

Surface and Volume Properties
Accessible surface: 636.661	Positive charged surface: 467.554	Negative charged surface: 169.107	Volume: 354.625
Hydrophobic surface: 526.171	Hydrophilic surface: 110.49

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.