MMsINC Database Search


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MMsINC code: MMs01612534

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(CC(=O)NC(CCc1ccccc1)C)c1c(OC)cc(cc1OC)C

InChI:

InChI=1/C21H27NO4/c1-15-12-18(24-3)21(19(13-15)25-4)26-14-20(23)22-16(2)10-11-17-8-6-5-7-9-17/h5-9,12-13,16H,10-11,14H2,1-4H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.79 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.54086	SlogP: 3.52849	Reactive groups: 0

Topological Properties
Globularity: 0.0610263	Sterimol/B1: 3.60462	Sterimol/B2: 4.00493	Sterimol/B3: 4.65055
Sterimol/B4: 7.03647	Sterimol/L: 19.1283

Surface and Volume Properties
Accessible surface: 696.338	Positive charged surface: 495.35	Negative charged surface: 200.987	Volume: 366.625
Hydrophobic surface: 621.362	Hydrophilic surface: 74.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.