MMsINC Database Search


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MMsINC code: MMs00552454

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)\C=C\c1ccccc1

InChI:

InChI=1/C18H15NO4/c1-21-15-10-13-14(11-16(15)22-2)19-17(23-18(13)20)9-8-12-6-4-3-5-7-12/h3-11H,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8018 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -5.12174	SlogP: 3.6176	Reactive groups: 0

Topological Properties
Globularity: 0.00566711	Sterimol/B1: 2.39792	Sterimol/B2: 2.53085	Sterimol/B3: 2.64821
Sterimol/B4: 7.55835	Sterimol/L: 18.032

Surface and Volume Properties
Accessible surface: 576.082	Positive charged surface: 367.944	Negative charged surface: 208.139	Volume: 291.75
Hydrophobic surface: 479.632	Hydrophilic surface: 96.45

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.