MMsINC Database Search


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MMsINC code: MMs02367387

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1C(C(N=C1c1ccccc1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C18H17NO3/c1-2-21-18(20)15-16(13-9-5-3-6-10-13)22-17(19-15)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.389 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.5135	SlogP: 3.2319	Reactive groups: 0

Topological Properties
Globularity: 0.093109	Sterimol/B1: 2.48061	Sterimol/B2: 3.70304	Sterimol/B3: 4.17899
Sterimol/B4: 6.37916	Sterimol/L: 15.2251

Surface and Volume Properties
Accessible surface: 530.312	Positive charged surface: 328.995	Negative charged surface: 201.317	Volume: 290.625
Hydrophobic surface: 457.679	Hydrophilic surface: 72.633

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.