MMsINC Database Search


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MMsINC code: MMs00352049

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O=C1N(CCCO)C(=O)c2c3c1ccc(c3ccc2)C(=O)C

InChI:

InChI=1/C17H15NO4/c1-10(20)11-6-7-14-15-12(11)4-2-5-13(15)16(21)18(17(14)22)8-3-9-19/h2,4-7,19H,3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4523 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.12411	SlogP: 2.0208	Reactive groups: 0

Topological Properties
Globularity: 0.031447	Sterimol/B1: 2.93304	Sterimol/B2: 3.07729	Sterimol/B3: 3.15698
Sterimol/B4: 7.01814	Sterimol/L: 16.462

Surface and Volume Properties
Accessible surface: 506.572	Positive charged surface: 306.032	Negative charged surface: 189.007	Volume: 273
Hydrophobic surface: 359.368	Hydrophilic surface: 147.204

Pharmacophoric Properties
Hydrogen bond donors: 1	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.