MMsINC Database Search


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MMsINC code: MMs01564668

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

Oc1c(cccc1C)C(OC(C(=O)NC(CCc1ccccc1)C)C)=O

InChI:

InChI=1/C21H25NO4/c1-14-8-7-11-18(19(14)23)21(25)26-16(3)20(24)22-15(2)12-13-17-9-5-4-6-10-17/h4-11,15-16,23H,12-13H2,1-3H3,(H,22,24)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3927 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.42326	SlogP: 3.38339	Reactive groups: 0

Topological Properties
Globularity: 0.0613396	Sterimol/B1: 2.46007	Sterimol/B2: 3.4453	Sterimol/B3: 4.86601
Sterimol/B4: 7.29297	Sterimol/L: 19.8541

Surface and Volume Properties
Accessible surface: 672.733	Positive charged surface: 413.654	Negative charged surface: 259.079	Volume: 361.375
Hydrophobic surface: 544.993	Hydrophilic surface: 127.74

Pharmacophoric Properties
Hydrogen bond donors: 2	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.