MMsINC Database Search


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MMsINC code: MMs01281957

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(C(=O)Nc1cc(ccc1)C(OC)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C18H19NO4/c1-12-7-9-16(10-8-12)23-13(2)17(20)19-15-6-4-5-14(11-15)18(21)22-3/h4-11,13H,1-3H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1157 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.61455	SlogP: 3.18762	Reactive groups: 0

Topological Properties
Globularity: 0.0383011	Sterimol/B1: 2.56197	Sterimol/B2: 4.13316	Sterimol/B3: 4.92441
Sterimol/B4: 5.49733	Sterimol/L: 19.0125

Surface and Volume Properties
Accessible surface: 592.765	Positive charged surface: 374.219	Negative charged surface: 218.546	Volume: 307.125
Hydrophobic surface: 491.44	Hydrophilic surface: 101.325

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.