MMsINC Database Search


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MMsINC code: MMs02175766

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C18H19NO5/c1-24-16-9-14-12(8-15(16)21)6-7-19-18(14,17(22)23)10-11-2-4-13(20)5-3-11/h2-5,8-9,19-21H,6-7,10H2,1H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.571 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -2.46094	SlogP: 2.08614	Reactive groups: 0

Topological Properties
Globularity: 0.098357	Sterimol/B1: 2.26718	Sterimol/B2: 2.70419	Sterimol/B3: 4.9744
Sterimol/B4: 8.07213	Sterimol/L: 15.3569

Surface and Volume Properties
Accessible surface: 533.804	Positive charged surface: 368.821	Negative charged surface: 164.982	Volume: 301.625
Hydrophobic surface: 349.412	Hydrophilic surface: 184.392

Pharmacophoric Properties
Hydrogen bond donors: 5	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.