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MMsINC code: MMs02454951

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

Oc1c2c(c(O)c(C)c1Cc1cc(ccc1)CN)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C23H19NO4/c1-12-17(10-13-5-4-6-14(9-13)11-24)23(28)19-18(20(12)25)21(26)15-7-2-3-8-16(15)22(19)27/h2-9,25,28H,10-11,24H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.444 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -4.78942	SlogP: 3.49749	Reactive groups: 0

Topological Properties
Globularity: 0.0903555	Sterimol/B1: 2.7216	Sterimol/B2: 2.9942	Sterimol/B3: 5.16937
Sterimol/B4: 7.56694	Sterimol/L: 17.6244

Surface and Volume Properties
Accessible surface: 598.188	Positive charged surface: 374.752	Negative charged surface: 223.435	Volume: 350.5
Hydrophobic surface: 401.56	Hydrophilic surface: 196.628

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02454952
NCID-ZINC05368624