MMsINC Database Search


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MMsINC code: MMs03071454

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(C)c1cc(C)c(cc1)-c1nc2c(cccc2C(C)C)c(c1)C(O)=O

InChI:

InChI=1/C21H21NO3/c1-12(2)15-6-5-7-17-18(21(23)24)11-19(22-20(15)17)16-9-8-14(25-4)10-13(16)3/h5-12H,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.016 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -6.05321	SlogP: 5.04042	Reactive groups: 0

Topological Properties
Globularity: 0.0890213	Sterimol/B1: 2.42602	Sterimol/B2: 3.93193	Sterimol/B3: 5.80045
Sterimol/B4: 8.64587	Sterimol/L: 16.0724

Surface and Volume Properties
Accessible surface: 585.26	Positive charged surface: 374.871	Negative charged surface: 201.806	Volume: 333.375
Hydrophobic surface: 437.82	Hydrophilic surface: 147.44

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03071455
PUBCHEM-ZINC03756839