MMsINC Database Search


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MMsINC code: MMs02660316

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1c2cc(ccc2OC1)C=1N(c2c(cccc2OC)C(=O)C=1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.504 kcal/mol

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

Topological Properties
Globularity: 0.0522547	Sterimol/B1: 3.20909	Sterimol/B2: 3.40803	Sterimol/B3: 4.06605
Sterimol/B4: 6.95611	Sterimol/L: 15.1031

Surface and Volume Properties
Accessible surface: 516.45	Positive charged surface: 355.519	Negative charged surface: 160.93	Volume: 283.625
Hydrophobic surface: 418.002	Hydrophilic surface: 98.448

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.