MMsINC Database Search


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MMsINC code: MMs01442883

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)NC(C)c1ccccc1)=O)cccc2

InChI:

InChI=1/C21H19NO4/c1-14(15-7-3-2-4-8-15)22-19(23)13-26-21(25)18-12-11-16-9-5-6-10-17(16)20(18)24/h2-12,14,24H,13H2,1H3,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.745 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.55022	SlogP: 3.6751	Reactive groups: 0

Topological Properties
Globularity: 0.0262353	Sterimol/B1: 2.13485	Sterimol/B2: 2.85739	Sterimol/B3: 5.34602
Sterimol/B4: 5.62497	Sterimol/L: 20.5605

Surface and Volume Properties
Accessible surface: 631.791	Positive charged surface: 360.653	Negative charged surface: 260.265	Volume: 335.125
Hydrophobic surface: 504.872	Hydrophilic surface: 126.919

Pharmacophoric Properties
Hydrogen bond donors: 2	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.