MMsINC Database Search


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MMsINC code: MMs02689118

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)CNc1ccc(OC)cc1

InChI:

InChI=1/C22H23NO3/c1-24-20-11-9-19(10-12-20)23-15-18-8-13-21(22(14-18)25-2)26-16-17-6-4-3-5-7-17/h3-14,23H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.729 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.86828	SlogP: 5.4277	Reactive groups: 0

Topological Properties
Globularity: 0.0467689	Sterimol/B1: 3.07104	Sterimol/B2: 3.1195	Sterimol/B3: 4.68036
Sterimol/B4: 6.31459	Sterimol/L: 22.4465

Surface and Volume Properties
Accessible surface: 679.758	Positive charged surface: 462.642	Negative charged surface: 217.116	Volume: 353.75
Hydrophobic surface: 635.35	Hydrophilic surface: 44.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.