MMsINC Database Search


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MMsINC code: MMs02633289

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(OC)=O)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.394 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.44781	SlogP: 3.10754	Reactive groups: 0

Topological Properties
Globularity: 0.0252527	Sterimol/B1: 2.50422	Sterimol/B2: 2.56448	Sterimol/B3: 4.10163
Sterimol/B4: 8.26243	Sterimol/L: 15.883

Surface and Volume Properties
Accessible surface: 595.915	Positive charged surface: 392.803	Negative charged surface: 203.112	Volume: 304.875
Hydrophobic surface: 529.589	Hydrophilic surface: 66.326

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.