MMsINC Database Search


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MMsINC code: MMs03239498

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

O(C(=O)C(NC(=O)C1C2C1CCCC2)Cc1ccccc1)C

InChI:

InChI=1/C18H23NO3/c1-22-18(21)15(11-12-7-3-2-4-8-12)19-17(20)16-13-9-5-6-10-14(13)16/h2-4,7-8,13-16H,5-6,9-11H2,1H3,(H,19,20)/t13-,14+,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4392 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -4.26835	SlogP: 2.32307	Reactive groups: 0

Topological Properties
Globularity: 0.0913142	Sterimol/B1: 2.1208	Sterimol/B2: 3.29072	Sterimol/B3: 3.59124
Sterimol/B4: 10.7598	Sterimol/L: 13.96

Surface and Volume Properties
Accessible surface: 567.77	Positive charged surface: 399.834	Negative charged surface: 167.936	Volume: 307.375
Hydrophobic surface: 508.607	Hydrophilic surface: 59.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.