MMsINC Database Search


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MMsINC code: MMs02181013

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cc2c(cc1O)CCNC2(Cc1ccc(OC)cc1)C(O)=O

InChI:

InChI=1/C19H21NO5/c1-24-14-5-3-12(4-6-14)11-19(18(22)23)15-10-17(25-2)16(21)9-13(15)7-8-20-19/h3-6,9-10,20-21H,7-8,11H2,1-2H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.241 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -2.87327	SlogP: 2.38914	Reactive groups: 0

Topological Properties
Globularity: 0.0689065	Sterimol/B1: 3.08588	Sterimol/B2: 4.60444	Sterimol/B3: 5.05873
Sterimol/B4: 5.24952	Sterimol/L: 16.9082

Surface and Volume Properties
Accessible surface: 569.513	Positive charged surface: 412.051	Negative charged surface: 157.461	Volume: 320.125
Hydrophobic surface: 428.938	Hydrophilic surface: 140.575

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.