MMsINC Database Search


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MMsINC code: MMs02755939

Type: Ionized
Formula: C₁₉H₁₆NO₃-

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cc(cc2C)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C19H17NO3/c1-11-7-12(2)18-15(8-11)16(19(21)22)10-17(20-18)13-5-4-6-14(9-13)23-3/h4-10H,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9144 kcal/mol

Physical Properties
Molecular Weight: 306.341 g/mol	logS: -5.28322	SlogP: 2.89074	Reactive groups: 0

Topological Properties
Globularity: 0.0207913	Sterimol/B1: 2.77441	Sterimol/B2: 3.05891	Sterimol/B3: 4.48988
Sterimol/B4: 6.91374	Sterimol/L: 15.7773

Surface and Volume Properties
Accessible surface: 556.616	Positive charged surface: 317.208	Negative charged surface: 228.402	Volume: 299.375
Hydrophobic surface: 450.571	Hydrophilic surface: 106.045

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02755938
PUBCHEM-ZINC01009123