MMsINC Database Search


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MMsINC code: MMs00136248

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O=C(N1CCC(CC1)C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H19NO3/c21-18(20-12-10-17(11-13-20)19(22)23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2255 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.41655	SlogP: 1.9557	Reactive groups: 0

Topological Properties
Globularity: 0.0592895	Sterimol/B1: 3.3926	Sterimol/B2: 3.5922	Sterimol/B3: 3.95504
Sterimol/B4: 5.52374	Sterimol/L: 17.9964

Surface and Volume Properties
Accessible surface: 561.605	Positive charged surface: 326.255	Negative charged surface: 230.626	Volume: 302.875
Hydrophobic surface: 445.346	Hydrophilic surface: 116.259

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00136247
ASINEX-ZINC00469375