MMsINC Database Search


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MMsINC code: MMs00257119

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OC)=O)c1NCCO)CC

InChI:

InChI=1/C16H18N2O5/c1-3-23-16(21)12-9-18-13-5-4-10(15(20)22-2)8-11(13)14(12)17-6-7-19/h4-5,8-9,19H,3,6-7H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.478 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -2.65801	SlogP: 1.6023	Reactive groups: 0

Topological Properties
Globularity: 0.022863	Sterimol/B1: 2.55633	Sterimol/B2: 3.12456	Sterimol/B3: 4.11106
Sterimol/B4: 7.31468	Sterimol/L: 18.1219

Surface and Volume Properties
Accessible surface: 580.667	Positive charged surface: 445.908	Negative charged surface: 129.334	Volume: 293.75
Hydrophobic surface: 410.805	Hydrophilic surface: 169.862

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.