MMsINC Database Search


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MMsINC code: MMs00870572

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(CCCC)c1ccc(cc1)-c1nc2c(cccc2)c(C(O)=O)c1C

InChI:

InChI=1/C21H21NO3/c1-3-4-13-25-16-11-9-15(10-12-16)20-14(2)19(21(23)24)17-7-5-6-8-18(17)22-20/h5-12H,3-4,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.752 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.59305	SlogP: 5.08732	Reactive groups: 0

Topological Properties
Globularity: 0.0199898	Sterimol/B1: 2.78006	Sterimol/B2: 3.29676	Sterimol/B3: 5.07596
Sterimol/B4: 5.08661	Sterimol/L: 19.7622

Surface and Volume Properties
Accessible surface: 617.235	Positive charged surface: 372.193	Negative charged surface: 236.669	Volume: 332.75
Hydrophobic surface: 485.008	Hydrophilic surface: 132.227

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

MMs00870573
CHEMDIV-ZINC02088738