MMsINC Database Search


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MMsINC code: MMs03954440

Type: Ionized
Formula: C₂₃H₁₈NO₃-

SMILES:

O(Cc1ccccc1)c1cc2cc(n(c2cc1)Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C23H19NO3/c25-23(26)22-14-19-13-20(27-16-18-9-5-2-6-10-18)11-12-21(19)24(22)15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9916 kcal/mol

Physical Properties
Molecular Weight: 356.401 g/mol	logS: -5.53774	SlogP: 4.1649	Reactive groups: 0

Topological Properties
Globularity: 0.0607966	Sterimol/B1: 2.69385	Sterimol/B2: 2.88334	Sterimol/B3: 4.56688
Sterimol/B4: 7.88705	Sterimol/L: 18.8862

Surface and Volume Properties
Accessible surface: 626.923	Positive charged surface: 327.041	Negative charged surface: 294.801	Volume: 351.375
Hydrophobic surface: 534.955	Hydrophilic surface: 91.968

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:

MMs03954439
VITASM-ZINC04663592