MMsINC Database Search


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MMsINC code: MMs01001171

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)[O-])c1ccccc1C

InChI:

InChI=1/C18H17NO3/c1-13-6-2-5-9-17(13)22-11-10-19-12-15(18(20)21)14-7-3-4-8-16(14)19/h2-9,12H,10-11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2823 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -3.80383	SlogP: 2.65862	Reactive groups: 0

Topological Properties
Globularity: 0.118988	Sterimol/B1: 2.1171	Sterimol/B2: 4.77288	Sterimol/B3: 5.68773
Sterimol/B4: 6.6474	Sterimol/L: 15.4931

Surface and Volume Properties
Accessible surface: 541.208	Positive charged surface: 295.043	Negative charged surface: 240.942	Volume: 288.625
Hydrophobic surface: 437.497	Hydrophilic surface: 103.711

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

search links for this molecule:

Parent related molecule:

MMs01001170
CHEMDIV-ZINC06721550