MMsINC Database Search


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MMsINC code: MMs00581974

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O1CC(=O)N(c2c1cccc2)Cc1cc2OCOc2cc1

InChI:

InChI=1/C16H13NO4/c18-16-9-19-13-4-2-1-3-12(13)17(16)8-11-5-6-14-15(7-11)21-10-20-14/h1-7H,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3477 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.4032	SlogP: 2.6073	Reactive groups: 0

Topological Properties
Globularity: 0.139354	Sterimol/B1: 2.39612	Sterimol/B2: 3.05028	Sterimol/B3: 4.24675
Sterimol/B4: 7.39769	Sterimol/L: 12.4701

Surface and Volume Properties
Accessible surface: 478.706	Positive charged surface: 305.789	Negative charged surface: 172.918	Volume: 257.375
Hydrophobic surface: 373.242	Hydrophilic surface: 105.464

Pharmacophoric Properties
Hydrogen bond donors: 0	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.