MMsINC Database Search


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MMsINC code: MMs03070290

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C)c1CC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1633 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -4.88558	SlogP: 2.44429	Reactive groups: 0

Topological Properties
Globularity: 0.0563333	Sterimol/B1: 2.7311	Sterimol/B2: 4.56341	Sterimol/B3: 4.97735
Sterimol/B4: 5.11025	Sterimol/L: 17.1341

Surface and Volume Properties
Accessible surface: 541.647	Positive charged surface: 322.986	Negative charged surface: 213.973	Volume: 287.5
Hydrophobic surface: 432.715	Hydrophilic surface: 108.932

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03070289
PUBCHEM-ZINC03752545