MMsINC Database Search


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MMsINC code: MMs02604595

Type: Neutral
Formula: C₂₁H₁₅NO₃

SMILES:

O1c2c(ccc(c2)C)C(=O)c2cc(C(=O)c3ccccc3)c(nc12)C

InChI:

InChI=1/C21H15NO3/c1-12-8-9-15-18(10-12)25-21-17(20(15)24)11-16(13(2)22-21)19(23)14-6-4-3-5-7-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.085 kcal/mol

Physical Properties
Molecular Weight: 329.355 g/mol	logS: -5.91988	SlogP: 4.26614	Reactive groups: 0

Topological Properties
Globularity: 0.0561356	Sterimol/B1: 4.0694	Sterimol/B2: 4.11443	Sterimol/B3: 4.63157
Sterimol/B4: 5.25076	Sterimol/L: 18.0517

Surface and Volume Properties
Accessible surface: 564.047	Positive charged surface: 306.673	Negative charged surface: 257.373	Volume: 312.5
Hydrophobic surface: 471.089	Hydrophilic surface: 92.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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: no related molecules available.