MMsINC Database Search


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MMsINC code: MMs02660315

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1c2cc(ccc2OC1)C=1N(c2c(ccc(OC)c2)C(=O)C=1)C

InChI:

InChI=1/C18H15NO4/c1-19-14(11-3-6-17-18(7-11)23-10-22-17)9-16(20)13-5-4-12(21-2)8-15(13)19/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.042 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.11079	SlogP: 3.0975	Reactive groups: 1

Topological Properties
Globularity: 0.0292688	Sterimol/B1: 2.00636	Sterimol/B2: 2.8566	Sterimol/B3: 3.26482
Sterimol/B4: 7.03698	Sterimol/L: 17.327

Surface and Volume Properties
Accessible surface: 523.034	Positive charged surface: 357.135	Negative charged surface: 165.899	Volume: 285.125
Hydrophobic surface: 414.923	Hydrophilic surface: 108.111

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.