MMsINC Database Search


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MMsINC code: MMs01394704

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc(OC)ccc1CN(C(=O)c1ccc(cc1O)C)C

InChI:

InChI=1/C18H21NO4/c1-12-5-8-15(16(20)9-12)18(21)19(2)11-13-6-7-14(22-3)10-17(13)23-4/h5-10,20H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.66 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.40565	SlogP: 3.25642	Reactive groups: 0

Topological Properties
Globularity: 0.124835	Sterimol/B1: 2.52179	Sterimol/B2: 3.87216	Sterimol/B3: 5.7843
Sterimol/B4: 6.39676	Sterimol/L: 15.9407

Surface and Volume Properties
Accessible surface: 567.549	Positive charged surface: 422.253	Negative charged surface: 145.295	Volume: 308.875
Hydrophobic surface: 485.551	Hydrophilic surface: 81.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.