MMsINC Database Search


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MMsINC code: MMs02035808

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

Oc1ccc(N2C(=O)C3C(CC(C)=C(C3)C)C2=O)cc1

InChI:

InChI=1/C16H17NO3/c1-9-7-13-14(8-10(9)2)16(20)17(15(13)19)11-3-5-12(18)6-4-11/h3-6,13-14,18H,7-8H2,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9774 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.24744	SlogP: 2.628	Reactive groups: 0

Topological Properties
Globularity: 0.114686	Sterimol/B1: 2.2867	Sterimol/B2: 2.79089	Sterimol/B3: 4.93725
Sterimol/B4: 5.58187	Sterimol/L: 14.631

Surface and Volume Properties
Accessible surface: 479.681	Positive charged surface: 295.649	Negative charged surface: 184.032	Volume: 256.75
Hydrophobic surface: 366.567	Hydrophilic surface: 113.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.