MMsINC Database Search


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MMsINC code: MMs01329493

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CC(OCC(=O)NC1CCCc2c1cccc2)=O)c1ccccc1

InChI:

InChI=1/C20H21NO4/c22-19(13-25-20(23)14-24-16-9-2-1-3-10-16)21-18-12-6-8-15-7-4-5-11-17(15)18/h1-5,7,9-11,18H,6,8,12-14H2,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6637 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.68476	SlogP: 2.89787	Reactive groups: 1

Topological Properties
Globularity: 0.0315224	Sterimol/B1: 3.11284	Sterimol/B2: 3.97479	Sterimol/B3: 4.86223
Sterimol/B4: 5.03369	Sterimol/L: 19.7703

Surface and Volume Properties
Accessible surface: 631.751	Positive charged surface: 393.816	Negative charged surface: 237.935	Volume: 328.75
Hydrophobic surface: 539.856	Hydrophilic surface: 91.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.