MMsINC Database Search


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MMsINC code: MMs00988640

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

o1c2cc(n(c2cc1C)CC(=O)Nc1ccccc1OC)C(OC)=O

InChI:

InChI=1/C18H18N2O5/c1-11-8-13-16(25-11)9-14(18(22)24-3)20(13)10-17(21)19-12-6-4-5-7-15(12)23-2/h4-9H,10H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6779 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.03109	SlogP: 3.24302	Reactive groups: 0

Topological Properties
Globularity: 0.142878	Sterimol/B1: 2.16356	Sterimol/B2: 4.62642	Sterimol/B3: 4.66117
Sterimol/B4: 10.5656	Sterimol/L: 14.0732

Surface and Volume Properties
Accessible surface: 603.924	Positive charged surface: 412.827	Negative charged surface: 191.097	Volume: 318
Hydrophobic surface: 518.283	Hydrophilic surface: 85.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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.