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CHEMDIV-ZINC03634397

MMsINC code: MMs00912433

Type: Ionized
Formula: C₁₆H₁₈NO₅-

SMILES:

O1C2CCC1C(C(=O)[O-])C2C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C16H19NO5/c1-21-10-4-2-9(3-5-10)8-17-15(18)13-11-6-7-12(22-11)14(13)16(19)20/h2-5,11-14H,6-8H2,1H3,(H,17,18)(H,19,20)/p-1/t11-,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9221 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 304.322 g/mol	logS: -2.1945	SlogP: 0.1213	Reactive groups: 0

Topological Properties
Globularity: 0.0702435	Sterimol/B1: 3.16354	Sterimol/B2: 3.46692	Sterimol/B3: 3.89882
Sterimol/B4: 5.59529	Sterimol/L: 16.6473

Surface and Volume Properties
Accessible surface: 542.578	Positive charged surface: 349.084	Negative charged surface: 193.495	Volume: 281.875
Hydrophobic surface: 387.671	Hydrophilic surface: 154.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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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Parent related molecule:

MMs00912432
CHEMDIV-ZINC03634397