MMsINC Database Search


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MMsINC code: MMs01315492

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)NC(C)c1ccccc1)=O)cccc2

InChI:

InChI=1/C21H19NO4/c1-14(15-7-3-2-4-8-15)22-20(24)13-26-21(25)18-11-16-9-5-6-10-17(16)12-19(18)23/h2-12,14,23H,13H2,1H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4622 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.55022	SlogP: 3.6751	Reactive groups: 0

Topological Properties
Globularity: 0.028522	Sterimol/B1: 2.1316	Sterimol/B2: 3.54091	Sterimol/B3: 5.36974
Sterimol/B4: 6.56258	Sterimol/L: 20.024

Surface and Volume Properties
Accessible surface: 631.87	Positive charged surface: 361.491	Negative charged surface: 261.04	Volume: 337.125
Hydrophobic surface: 496.442	Hydrophilic surface: 135.428

Pharmacophoric Properties
Hydrogen bond donors: 2	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.