MMsINC Database Search


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MMsINC code: MMs02283918

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O=C1C(C)=C(c2[nH]c3c(c2C1=O)cc(cc3)CC=C(C)C)C(O)C(O)C

InChI:

InChI=1/C21H23NO4/c1-10(2)5-6-13-7-8-15-14(9-13)17-18(22-15)16(20(25)12(4)23)11(3)19(24)21(17)26/h5,7-9,12,20,22-23,25H,6H2,1-4H3/t12-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.152 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.17326	SlogP: 2.95717	Reactive groups: 1

Topological Properties
Globularity: 0.051329	Sterimol/B1: 3.30807	Sterimol/B2: 3.39946	Sterimol/B3: 3.64632
Sterimol/B4: 6.96039	Sterimol/L: 17.1184

Surface and Volume Properties
Accessible surface: 608.111	Positive charged surface: 361.586	Negative charged surface: 241.156	Volume: 345.375
Hydrophobic surface: 429.207	Hydrophilic surface: 178.904

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.