MMsINC Database Search


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MMsINC code: MMs02378781

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C)C1c2c(nc3c(cccc3)c2C(O)=O)-c2c(cccc2)C1(C)C

InChI:

InChI=1/C21H19NO3/c1-21(2)14-10-6-4-8-12(14)18-17(19(21)25-3)16(20(23)24)13-9-5-7-11-15(13)22-18/h4-11,19H,1-3H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.04 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.04161	SlogP: 4.6742	Reactive groups: 0

Topological Properties
Globularity: 0.144209	Sterimol/B1: 3.68781	Sterimol/B2: 3.75673	Sterimol/B3: 4.86962
Sterimol/B4: 7.33241	Sterimol/L: 13.9426

Surface and Volume Properties
Accessible surface: 536.656	Positive charged surface: 321.351	Negative charged surface: 207.843	Volume: 318.5
Hydrophobic surface: 422.048	Hydrophilic surface: 114.608

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02378782
NCID-ZINC02035056