MMsINC Database Search


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MMsINC code: MMs00135625

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

O=C1NC(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(=O)C

InChI:

InChI=1/C20H15NO3/c1-10(22)20-13-8-4-2-6-11(13)15(12-7-3-5-9-14(12)20)16-17(20)19(24)21-18(16)23/h2-9,15-17H,1H3,(H,21,23,24)/t15-,16-,17+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3678 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -3.67815	SlogP: 1.9094	Reactive groups: 0

Topological Properties
Globularity: 0.479739	Sterimol/B1: 2.26638	Sterimol/B2: 4.3676	Sterimol/B3: 4.61958
Sterimol/B4: 7.73328	Sterimol/L: 11.095

Surface and Volume Properties
Accessible surface: 471.231	Positive charged surface: 263.585	Negative charged surface: 207.647	Volume: 288
Hydrophobic surface: 346.5	Hydrophilic surface: 124.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.