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MMsINC code: MMs00912410

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

OC(=O)C1C2CC(C=C2)C1C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C21H25NO3/c23-20(18-16-6-7-17(13-16)19(18)21(24)25)22-10-8-15(9-11-22)12-14-4-2-1-3-5-14/h1-7,15-19H,8-13H2,(H,24,25)/t16-,17+,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1477 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -2.76913	SlogP: 2.99057	Reactive groups: 0

Topological Properties
Globularity: 0.0814734	Sterimol/B1: 3.31015	Sterimol/B2: 3.42458	Sterimol/B3: 3.83366
Sterimol/B4: 6.89907	Sterimol/L: 15.4605

Surface and Volume Properties
Accessible surface: 580.109	Positive charged surface: 392.41	Negative charged surface: 187.699	Volume: 337.125
Hydrophobic surface: 462.588	Hydrophilic surface: 117.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs00912411
CHEMDIV-ZINC03634338