MMsINC Database Search


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MMsINC code: MMs01974101

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1c2c(cccc2)C(=O)C(O)=C1c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H15NO3/c1-18(2)12-9-7-11(8-10-12)17-16(20)15(19)13-5-3-4-6-14(13)21-17/h3-10,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.307 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.14998	SlogP: 3.2545	Reactive groups: 1

Topological Properties
Globularity: 0.0349976	Sterimol/B1: 2.47373	Sterimol/B2: 2.72126	Sterimol/B3: 3.55989
Sterimol/B4: 5.98915	Sterimol/L: 16.168

Surface and Volume Properties
Accessible surface: 512.658	Positive charged surface: 342.369	Negative charged surface: 170.289	Volume: 268
Hydrophobic surface: 433.236	Hydrophilic surface: 79.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.