MMsINC Database Search


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MMsINC code: MMs00102001

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O1C(=Nc2c(cc(cc2)C)C1=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C17H15NO4/c1-10-4-5-15-14(6-10)17(19)22-16(18-15)11-7-12(20-2)9-13(8-11)21-3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1168 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -5.08984	SlogP: 3.26092	Reactive groups: 0

Topological Properties
Globularity: 0.0091222	Sterimol/B1: 2.4976	Sterimol/B2: 2.56265	Sterimol/B3: 4.67324
Sterimol/B4: 5.08127	Sterimol/L: 16.2781

Surface and Volume Properties
Accessible surface: 537.486	Positive charged surface: 361.039	Negative charged surface: 176.447	Volume: 279.5
Hydrophobic surface: 448.242	Hydrophilic surface: 89.244

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.