MMsINC Database Search


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MMsINC code: MMs01311567

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(C(=O)c1ccccc1Cc1ccccc1)CC(=O)N1CCCCC1

InChI:

InChI=1/C21H23NO3/c23-20(22-13-7-2-8-14-22)16-25-21(24)19-12-6-5-11-18(19)15-17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2786 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -4.70372	SlogP: 3.44667	Reactive groups: 0

Topological Properties
Globularity: 0.0363989	Sterimol/B1: 2.6764	Sterimol/B2: 3.56738	Sterimol/B3: 3.7607
Sterimol/B4: 7.78806	Sterimol/L: 18.76

Surface and Volume Properties
Accessible surface: 618.592	Positive charged surface: 414.862	Negative charged surface: 203.73	Volume: 338.75
Hydrophobic surface: 559.34	Hydrophilic surface: 59.252

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.