MMsINC Database Search


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MMsINC code: MMs02206685

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C(=O)c1ccc(OCCCCC)cc1)c1ccc(nc1)C

InChI:

InChI=1/C18H21NO3/c1-3-4-5-12-21-16-10-7-15(8-11-16)18(20)22-17-9-6-14(2)19-13-17/h6-11,13H,3-5,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7393 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.16399	SlogP: 4.17822	Reactive groups: 0

Topological Properties
Globularity: 0.0191826	Sterimol/B1: 2.19172	Sterimol/B2: 3.3699	Sterimol/B3: 3.51931
Sterimol/B4: 6.37638	Sterimol/L: 21.6218

Surface and Volume Properties
Accessible surface: 615.365	Positive charged surface: 417.913	Negative charged surface: 197.453	Volume: 305
Hydrophobic surface: 542.72	Hydrophilic surface: 72.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.