MMsINC Database Search


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MMsINC code: MMs00063541

Type: Tautomer
Formula: C₁₈H₁₅NO₄

SMILES:

OC1(c2c(NC1=O)cccc2)C(C(=O)c1ccccc1)C(=O)C

InChI:

InChI=1/C18H15NO4/c1-11(20)15(16(21)12-7-3-2-4-8-12)18(23)13-9-5-6-10-14(13)19-17(18)22/h2-10,15,23H,1H3,(H,19,22)/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2636 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -3.70127	SlogP: 2.2259	Reactive groups: 0

Topological Properties
Globularity: 0.10653	Sterimol/B1: 2.38924	Sterimol/B2: 2.74734	Sterimol/B3: 5.389
Sterimol/B4: 6.28321	Sterimol/L: 14.9406

Surface and Volume Properties
Accessible surface: 504.007	Positive charged surface: 270.538	Negative charged surface: 233.469	Volume: 283
Hydrophobic surface: 370.608	Hydrophilic surface: 133.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00063540
ASINEX-ZINC00044233