MMsINC Database Search


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MMsINC code: MMs01001185

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O(CCCn1cc(c2c1cccc2)C(=O)[O-])c1ccccc1C

InChI:

InChI=1/C19H19NO3/c1-14-7-2-5-10-18(14)23-12-6-11-20-13-16(19(21)22)15-8-3-4-9-17(15)20/h2-5,7-10,13H,6,11-12H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5011 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.0056	SlogP: 3.04872	Reactive groups: 0

Topological Properties
Globularity: 0.0911539	Sterimol/B1: 2.11991	Sterimol/B2: 4.0392	Sterimol/B3: 6.13546
Sterimol/B4: 6.18555	Sterimol/L: 17.2889

Surface and Volume Properties
Accessible surface: 581.577	Positive charged surface: 324.209	Negative charged surface: 251.057	Volume: 306.875
Hydrophobic surface: 476.462	Hydrophilic surface: 105.115

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:

MMs01001184
CHEMDIV-ZINC06721557