MMsINC Database Search


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MMsINC code: MMs00985945

Type: Neutral
Formula: C₂₁H₂₇NO₃

SMILES:

O1C2(CCC(CC2)C)C(C(=O)NCC(C)c2ccccc2)=C(C)C1=O

InChI:

InChI=1/C21H27NO3/c1-14-9-11-21(12-10-14)18(16(3)20(24)25-21)19(23)22-13-15(2)17-7-5-4-6-8-17/h4-8,14-15H,9-13H2,1-3H3,(H,22,23)/t14-,15-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2227 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -4.86998	SlogP: 3.7285	Reactive groups: 0

Topological Properties
Globularity: 0.0956025	Sterimol/B1: 2.09378	Sterimol/B2: 3.60133	Sterimol/B3: 3.72386
Sterimol/B4: 9.98708	Sterimol/L: 16.1136

Surface and Volume Properties
Accessible surface: 602.446	Positive charged surface: 386.815	Negative charged surface: 215.631	Volume: 347.625
Hydrophobic surface: 483.927	Hydrophilic surface: 118.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.