MMsINC Database Search


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MMsINC code: MMs01506596

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1ccccc1C(OC(C(=O)N(CC)c1ccccc1)C)=O

InChI:

InChI=1/C18H19NO4/c1-3-19(14-9-5-4-6-10-14)17(21)13(2)23-18(22)15-11-7-8-12-16(15)20/h4-13,20H,3H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.989 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.94952	SlogP: 2.9906	Reactive groups: 0

Topological Properties
Globularity: 0.0551256	Sterimol/B1: 2.53433	Sterimol/B2: 3.39924	Sterimol/B3: 3.75857
Sterimol/B4: 7.72791	Sterimol/L: 16.4953

Surface and Volume Properties
Accessible surface: 562.96	Positive charged surface: 326.312	Negative charged surface: 236.647	Volume: 304.5
Hydrophobic surface: 438.24	Hydrophilic surface: 124.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.