MMsINC Database Search


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MMsINC code: MMs01481122

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)NCCCC

InChI:

InChI=1/C18H21NO3/c1-2-3-11-19-17(20)13-22-18(21)12-15-9-6-8-14-7-4-5-10-16(14)15/h4-10H,2-3,11-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.088 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.92273	SlogP: 2.84177	Reactive groups: 1

Topological Properties
Globularity: 0.0332355	Sterimol/B1: 2.26903	Sterimol/B2: 4.29504	Sterimol/B3: 4.54478
Sterimol/B4: 5.07337	Sterimol/L: 19.5041

Surface and Volume Properties
Accessible surface: 601.869	Positive charged surface: 393.878	Negative charged surface: 199.753	Volume: 302.75
Hydrophobic surface: 492.413	Hydrophilic surface: 109.456

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

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.