MMsINC Database Search


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MMsINC code: MMs02708384

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(CC)c1ccccc1-n1c(ccc1CCC(O)=O)-c1ccccc1

InChI:

InChI=1/C21H21NO3/c1-2-25-20-11-7-6-10-19(20)22-17(13-15-21(23)24)12-14-18(22)16-8-4-3-5-9-16/h3-12,14H,2,13,15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9449 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -4.38445	SlogP: 4.56017	Reactive groups: 0

Topological Properties
Globularity: 0.368455	Sterimol/B1: 2.04898	Sterimol/B2: 2.52653	Sterimol/B3: 8.00515
Sterimol/B4: 8.24051	Sterimol/L: 15.3004

Surface and Volume Properties
Accessible surface: 592.047	Positive charged surface: 362.422	Negative charged surface: 229.625	Volume: 335.75
Hydrophobic surface: 465.69	Hydrophilic surface: 126.357

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02708385
PUBCHEM-ZINC00576105