MMsINC Database Search


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MMsINC code: MMs01442673

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)NCC=C)=O)cccc2

InChI:

InChI=1/C16H15NO4/c1-2-9-17-14(18)10-21-16(20)13-8-7-11-5-3-4-6-12(11)15(13)19/h2-8,19H,1,9-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6448 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.95134	SlogP: 2.0044	Reactive groups: 0

Topological Properties
Globularity: 0.00935866	Sterimol/B1: 2.20122	Sterimol/B2: 3.3111	Sterimol/B3: 4.01543
Sterimol/B4: 4.46866	Sterimol/L: 19.2049

Surface and Volume Properties
Accessible surface: 546.662	Positive charged surface: 323.476	Negative charged surface: 212.891	Volume: 270.125
Hydrophobic surface: 364.592	Hydrophilic surface: 182.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.