MMsINC Database Search


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MMsINC code: MMs01533284

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC(=O)Nc1ccccc1CC)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H19NO4/c1-3-13-6-4-5-7-16(13)19-17(20)12-23-15-10-8-14(9-11-15)18(21)22-2/h4-11H,3,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1317 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.48911	SlogP: 3.05307	Reactive groups: 0

Topological Properties
Globularity: 0.0141525	Sterimol/B1: 2.23263	Sterimol/B2: 2.49959	Sterimol/B3: 3.44991
Sterimol/B4: 7.39722	Sterimol/L: 19.052

Surface and Volume Properties
Accessible surface: 595.947	Positive charged surface: 384.619	Negative charged surface: 211.328	Volume: 306.375
Hydrophobic surface: 492.959	Hydrophilic surface: 102.988

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.