MMsINC Database Search


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MMsINC code: MMs02140905

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O=C1C2=C(N=C(C)C(C(OC)=O)C2c2ccc(cc2)C(O)=O)CCC1

InChI:

InChI=1/C19H19NO5/c1-10-15(19(24)25-2)16(11-6-8-12(9-7-11)18(22)23)17-13(20-10)4-3-5-14(17)21/h6-9,15-16H,3-5H2,1-2H3,(H,22,23)/t15-,16+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0253 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -3.0376	SlogP: 2.7392	Reactive groups: 1

Topological Properties
Globularity: 0.251765	Sterimol/B1: 2.39595	Sterimol/B2: 2.4433	Sterimol/B3: 6.46938
Sterimol/B4: 8.35227	Sterimol/L: 14.7646

Surface and Volume Properties
Accessible surface: 568.391	Positive charged surface: 381.635	Negative charged surface: 186.756	Volume: 312.75
Hydrophobic surface: 412.012	Hydrophilic surface: 156.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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