MMsINC Database Search


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MMsINC code: MMs01470314

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CC(=O)N1CCCCC1

InChI:

InChI=1/C21H21NO4/c23-19(22-13-5-2-6-14-22)15-26-21(25)18-11-9-17(10-12-18)20(24)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.106 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.66015	SlogP: 3.0869	Reactive groups: 0

Topological Properties
Globularity: 0.0182788	Sterimol/B1: 2.46319	Sterimol/B2: 3.01591	Sterimol/B3: 3.34238
Sterimol/B4: 7.81637	Sterimol/L: 19.6969

Surface and Volume Properties
Accessible surface: 629.503	Positive charged surface: 394.212	Negative charged surface: 235.292	Volume: 338.875
Hydrophobic surface: 520.58	Hydrophilic surface: 108.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.