MMsINC Database Search


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MMsINC code: MMs00584632

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

o1c2c(cc(OC)cc2)c(C(=O)N2CCCCC2)c1-c1ccccc1

InChI:

InChI=1/C21H21NO3/c1-24-16-10-11-18-17(14-16)19(21(23)22-12-6-3-7-13-22)20(25-18)15-8-4-2-5-9-15/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9559 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -6.07006	SlogP: 4.7345	Reactive groups: 0

Topological Properties
Globularity: 0.0915016	Sterimol/B1: 4.0939	Sterimol/B2: 4.34353	Sterimol/B3: 4.40412
Sterimol/B4: 7.11534	Sterimol/L: 15.1862

Surface and Volume Properties
Accessible surface: 572.907	Positive charged surface: 381.984	Negative charged surface: 187.312	Volume: 329.25
Hydrophobic surface: 530.605	Hydrophilic surface: 42.302

Pharmacophoric Properties
Hydrogen bond donors: 0	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.