MMsINC Database Search


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MMsINC code: MMs01296455

Type: Neutral
Formula: C₂₀H₁₄NO₃-

SMILES:

Oc1c2c(c3n(c(C)c(c3c1)C(=O)[O-])-c1ccccc1)cccc2

InChI:

InChI=1/C20H15NO3/c1-12-18(20(23)24)16-11-17(22)14-9-5-6-10-15(14)19(16)21(12)13-7-3-2-4-8-13/h2-11,22H,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2764 kcal/mol

Physical Properties
Molecular Weight: 316.336 g/mol	logS: -5.45182	SlogP: 3.16122	Reactive groups: 0

Topological Properties
Globularity: 0.0778081	Sterimol/B1: 3.03897	Sterimol/B2: 3.73469	Sterimol/B3: 3.95297
Sterimol/B4: 8.35773	Sterimol/L: 12.7672

Surface and Volume Properties
Accessible surface: 522.927	Positive charged surface: 261.433	Negative charged surface: 246.261	Volume: 299.25
Hydrophobic surface: 392.881	Hydrophilic surface: 130.046

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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Ions/Tautomers related molecules

MMs01296456
ENAMINE-ZINC03177830