MMsINC Database Search


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MMsINC code: MMs00060471

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C20H21NO3/c1-24-20(23)18-11-13-21(14-12-18)19(22)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,18H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8086 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.56843	SlogP: 3.3788	Reactive groups: 0

Topological Properties
Globularity: 0.067712	Sterimol/B1: 2.53443	Sterimol/B2: 2.70201	Sterimol/B3: 4.26449
Sterimol/B4: 7.95963	Sterimol/L: 18.2286

Surface and Volume Properties
Accessible surface: 587.674	Positive charged surface: 372.968	Negative charged surface: 204.326	Volume: 318.25
Hydrophobic surface: 521.461	Hydrophilic surface: 66.213

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.